GENERAL INFO

Program: TURBOMOLE 6.4
Formula: H 2 O 1
Calculation type: Single point
Method(s): TDDFT (pbe0, gridsize:m3, RPA)

ATOM INFO

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry

Symmetry group of the molecule c2v
Symmetry operators:
c2(z)
mirror plane sigma(xz)
Charge 0
Multiplicity 1

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 0.000000 0.000000 0.000000
y 0.000000 0.000000 0.000000
z -5.185409 6.002765 0.817356
μ [Debye] 2.0775

Quadrupole moment

NUC ELEC TOTAL
xx 4.114445 -7.327645 -3.213199
yy 0.000000 -5.603016 -5.603016
zz 4.664325 -10.162137 -5.497812
xy 0.000000 0.000000 0.000000
xz 0.000000 0.000000 0.000000
yz 0.000000 0.000000 0.000000
1/3 trace -4.771342
Anisotropy 2.338990

Orbitals specifications

Serial 1 2 3 4
Label a1 a2 b1 b2
Occupied orbitals 3 0 1 1
Secondary orbitals 16 4 11 7
Number of basis functions 19 4 12 8

Final results

Total energy pbe0 -76.37731956481 Eh

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS singlet -76.377320 0.00 0 0.0000
1a1 singlet -76.007287 10.07 81213 123.133 1.30E-01 0.00 0.00 7.27E-01 7.27E-01
2a1 singlet -75.781407 16.22 130788 76.460 9.88E-02 0.00 0.00 -4.98E-01 4.98E-01
3a1 singlet -75.672634 19.18 154661 64.658 1.65E-02 0.00 0.00 -1.87E-01 1.87E-01
4a1 singlet -75.627714 20.40 164520 60.783 2.70E-03 0.00 0.00 -7.35E-02 7.35E-02
5a1 singlet -75.538708 22.82 184054 54.332 9.35E-02 0.00 0.00 4.08E-01 4.08E-01
1a2 singlet -76.021575 9.68 78077 128.079 0.00 0.00 0.00 0.00 0.00
2a2 singlet -75.770781 16.50 133120 75.120 0.00 0.00 0.00 0.00 0.00
3a2 singlet -75.562385 22.18 178858 55.910 0.00 0.00 0.00 0.00 0.00
4a2 singlet -75.486079 24.25 195605 51.123 0.00 0.00 0.00 0.00 0.00
1b1 singlet -75.934967 12.04 97085 103.002 5.64E-02 4.37E-01 0.00 0.00 4.37E-01
2b1 singlet -75.867361 13.88 111923 89.347 2.42E-01 8.44E-01 0.00 0.00 8.44E-01
3b1 singlet -75.664349 19.40 156479 63.906 1.99E-01 6.47E-01 0.00 0.00 6.47E-01
1b2 singlet -76.091508 7.78 62729 159.417 5.86E-02 0.00 5.54E-01 0.00 5.54E-01
2b2 singlet -75.711425 18.12 146147 68.424 5.40E-03 0.00 -1.10E-01 0.00 1.10E-01
3b2 singlet -75.691142 18.67 150599 66.402 9.79E-02 0.00 -4.62E-01 0.00 4.62E-01
4b2 singlet -75.628133 20.39 164427 60.817 2.19E-03 0.00 6.63E-02 0.00 6.63E-02
5b2 singlet -75.518631 23.37 188461 53.062 2.35E-01 0.00 6.41E-01 0.00 6.41E-01
6b2 singlet -75.000806 37.46 302110 33.101 5.03E-02 0.00 -2.34E-01 0.00 2.34E-01
7b2 singlet -74.977442 38.09 307238 32.548 6.10E-02 0.00 -2.55E-01 0.00 2.55E-01
8b2 singlet -74.773283 43.65 352045 28.405 8.70E-03 0.00 9.02E-02 0.00 9.02E-02

eVcm-1nm

Bandwidth:

min X:

max X:

Dominant contributions

1 singlet a1∆E (eV): 10.07Osc. strength : 1.30E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 4a1 0.85 99.1


2 singlet a1∆E (eV): 16.22Osc. strength : 9.88E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b1 -14.85 2b1 2.89 90.1


3 singlet a1∆E (eV): 19.18Osc. strength : 1.65E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 2b2 12.11 63.6
3a1 -10.98 6a1 12.39 18.4
3a1 -10.98 5a1 11.53 14.5


4 singlet a1∆E (eV): 20.40Osc. strength : 2.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 5a1 11.53 74.7
3a1 -10.98 6a1 12.39 22.2


5 singlet a1∆E (eV): 22.82Osc. strength : 9.35E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b1 -14.85 3b1 10.15 37.4
3a1 -10.98 6a1 12.39 31.2
1b2 -8.90 2b2 12.11 12.0
3a1 -10.98 5a1 11.53 7.6
1b1 -14.85 4b1 16.05 4.1


1 singlet a2∆E (eV): 9.68Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 2b1 2.89 99.3


2 singlet a2∆E (eV): 16.50Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 3b1 10.15 99.6


3 singlet a2∆E (eV): 22.18Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 4b1 16.05 99.5


4 singlet a2∆E (eV): 24.25Osc. strength : 0.00

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b1 -14.85 2b2 12.11 99.9


1 singlet b1∆E (eV): 12.04Osc. strength : 5.64E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 2b1 2.89 99.2


2 singlet b1∆E (eV): 13.88Osc. strength : 2.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b1 -14.85 4a1 0.85 99.1


3 singlet b1∆E (eV): 19.40Osc. strength : 1.99E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 3b1 10.15 96.4


1 singlet b2∆E (eV): 7.78Osc. strength : 5.86E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 4a1 0.85 99.8


2 singlet b2∆E (eV): 18.12Osc. strength : 5.40E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 5a1 11.53 72.7
1b2 -8.90 6a1 12.39 27.0


3 singlet b2∆E (eV): 18.67Osc. strength : 9.79E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 6a1 12.39 72.7
1b2 -8.90 5a1 11.53 26.6


4 singlet b2∆E (eV): 20.39Osc. strength : 2.19E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 2b2 12.11 99.5


5 singlet b2∆E (eV): 23.37Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 7a1 16.68 99.8


6 singlet b2∆E (eV): 37.46Osc. strength : 5.03E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
1b2 -8.90 8a1 31.85 93.4


7 singlet b2∆E (eV): 38.09Osc. strength : 6.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
2a1 -28.28 2b2 12.11 92.4


8 singlet b2∆E (eV): 43.65Osc. strength : 8.70E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
3a1 -10.98 3b2 35.47 68.2
1b1 -14.85 1a2 32.58 31.2