GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 9 H 10 N 2 |
| Calculation type: | Geometry optimization Excited state(1) |
| Method: | TDDFT ( BP86 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C8 | 1.191483 |
| C2 | N13 | 1.472035 |
| C2 | C5 | 1.419456 |
| C2 | C3 | 1.419260 |
| C3 | C4 | 1.386492 |
| C3 | H10 | 1.101862 |
| C4 | C7 | 1.455830 |
| C4 | H9 | 1.099098 |
| C5 | C6 | 1.386342 |
| C5 | H12 | 1.102235 |
| C6 | C7 | 1.455835 |
| C6 | H11 | 1.098686 |
| C7 | C8 | 1.405852 |
| N13 | C18 | 1.444200 |
| N13 | C14 | 1.441461 |
| C14 | H17 | 1.113235 |
| C14 | H15 | 1.111088 |
| C14 | H16 | 1.100756 |
| C18 | H19 | 1.109388 |
| C18 | H21 | 1.108593 |
| C18 | H20 | 1.106174 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -458.10137015 | Eh |
| Nuclear Repulsion | 537.66965529 | Eh |
| Electronic Energy | -995.77102544 | Eh |
| One Electron Energy | -1683.01467810 | Eh |
| Two Electron Energy | 687.24365266 | Eh |
| Potential Energy | -910.54220300 | Eh |
| Kinetic Energy | 452.44083285 | Eh |
| Virial Ratio | 2.01251111 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.69114 | -1.73179 | 0.95935 |
| y | -0.14445 | 0.08158 | -0.06287 |
| z | 17.35484 | -11.00234 | 6.35249 |
| μ [Debye] | 16.33063 |
Frontier orbitals
All
Homo/Lumo range:
TDHF / TDDFT
| Root | Spin | Total energy (au) | ∆E (eV) | ∆E (cm-1) | nm | osc. strength | Transition dipole moment | |||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | Total | |||||||
| GS | Singlet | -16.835154 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -16.771003 | 1.75 | 14079 | 710.260 | 1.97E-05 | 1.27E-02 | -1.13E-02 | 1.30E-02 | 2.14E-02 |
| 2 | singlet | -16.735626 | 2.71 | 21844 | 457.803 | 2.17E-04 | 5.68E-03 | 1.03E-02 | -5.60E-02 | 5.73E-02 |
| 3 | singlet | -16.689504 | 3.96 | 31966 | 312.833 | 1.65E-03 | 3.02E-02 | 2.90E-03 | 1.26E-01 | 1.30E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 1.75Osc. strength : 1.97E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.4373 | 39a | -2.6932 | 99.99 |
2 singlet∆E (eV): 2.71Osc. strength : 2.17E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.4373 | 40a | -1.7555 | 99.93 |
3 singlet∆E (eV): 3.96Osc. strength : 1.65E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.4373 | 41a | -0.4800 | 99.82 |
Final results
| Total Energy | -458.10137015 | Eh |
| Nuclear Repulsion | 537.66965529 | Eh |
Report data
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