GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 10 H 13 O 4 S 1 |
| Calculation type: | Single point |
| Method: | TDDFT ( B3LYP ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.447348 |
| C1 | C2 | 1.385452 |
| C1 | H7 | 1.103039 |
| C2 | C3 | 1.431671 |
| C2 | H8 | 1.106069 |
| C3 | C4 | 1.432685 |
| C3 | C18 | 1.432487 |
| C4 | C5 | 1.383595 |
| C4 | H9 | 1.104224 |
| C5 | C6 | 1.451114 |
| C5 | H10 | 1.103321 |
| C6 | O11 | 1.287534 |
| O12 | H14 | 1.012545 |
| O12 | H13 | 0.981442 |
| O15 | H16 | 1.012595 |
| O15 | H17 | 0.981278 |
| C18 | C20 | 1.383171 |
| C18 | H19 | 1.107077 |
| C20 | C22 | 1.445369 |
| C20 | H21 | 1.104050 |
| C22 | S24 | 1.863173 |
| C22 | O23 | 1.230385 |
| S24 | C25 | 1.815855 |
| C25 | H26 | 1.116560 |
| C25 | H28 | 1.111614 |
| C25 | H27 | 1.111236 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1086.93857501 | Eh |
| Nuclear Repulsion | 980.93315952 | Eh |
| Electronic Energy | -2067.87173453 | Eh |
| One Electron Energy | -3453.17810739 | Eh |
| Two Electron Energy | 1385.30637285 | Eh |
| Potential Energy | -2166.95030344 | Eh |
| Kinetic Energy | 1080.01172843 | Eh |
| Virial Ratio | 2.00641368 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.88982 | 7.46786 | 3.57804 |
| y | -1.17859 | 1.81276 | 0.63417 |
| z | 1.81014 | -0.98379 | 0.82635 |
| μ [Debye] | 9.47222 |
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 | -39.944823 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -39.809009 | 3.70 | 29808 | 335.488 | 1.63 | -4.19 | -6.73E-01 | -1.23E-01 | 4.24 |
| 2 | singlet | -39.806137 | 3.77 | 30438 | 328.541 | 2.52E-04 | -4.85E-02 | -1.94E-02 | -2.20E-04 | 5.23E-02 |
| 3 | singlet | -39.788661 | 4.25 | 34273 | 291.774 | 1.09E-04 | -1.96E-02 | -3.44E-03 | 2.55E-02 | 3.24E-02 |
| 4 | singlet | -39.784440 | 4.36 | 35200 | 284.095 | 2.53E-03 | 1.84E-02 | -1.52E-01 | -4.72E-03 | 1.54E-01 |
| 5 | singlet | -39.774860 | 4.62 | 37302 | 268.082 | 3.43E-02 | 1.02E-01 | 5.39E-01 | 4.56E-02 | 5.50E-01 |
| 6 | singlet | -39.771963 | 4.70 | 37938 | 263.590 | 1.11E-01 | -5.12E-01 | -8.40E-01 | -4.37E-02 | 9.85E-01 |
| 7 | singlet | -39.767564 | 4.82 | 38904 | 257.047 | 9.67E-04 | 3.88E-02 | 8.10E-02 | 1.03E-02 | 9.04E-02 |
| 8 | singlet | -39.767123 | 4.84 | 39001 | 256.409 | 3.36E-03 | -1.63E-01 | -3.52E-02 | -1.88E-02 | 1.68E-01 |
| 9 | singlet | -39.763135 | 4.94 | 39876 | 250.781 | 2.27E-05 | -1.34E-02 | -1.21E-03 | 2.42E-03 | 1.37E-02 |
| 10 | singlet | -39.752442 | 5.23 | 42222 | 236.843 | 1.97E-01 | 1.17 | 3.80E-01 | 4.52E-02 | 1.23 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 3.70Osc. strength : 1.63
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -3.8436 | 62a | 3.0207 | 1.66 |
| 60a | -1.9969 | 61a | 1.2229 | 91.74 |
2 singlet∆E (eV): 3.77Osc. strength : 2.52E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 59a | -3.3534 | 61a | 1.2229 | 97.48 |
| 59a | -3.3534 | 64a | 3.8403 | 1.75 |
3 singlet∆E (eV): 4.25Osc. strength : 1.09E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -4.1586 | 61a | 1.2229 | 85.2 |
| 54a | -4.1586 | 64a | 3.8403 | 2.14 |
| 55a | -4.1146 | 61a | 1.2229 | 1.39 |
| 56a | -4.1022 | 61a | 1.2229 | 10.26 |
4 singlet∆E (eV): 4.36Osc. strength : 2.53E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -3.8436 | 61a | 1.2229 | 65.36 |
| 60a | -1.9969 | 62a | 3.0207 | 31.46 |
5 singlet∆E (eV): 4.62Osc. strength : 3.43E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -4.3370 | 61a | 1.2229 | 1.37 |
| 54a | -4.1586 | 63a | 3.5731 | 1.88 |
| 54a | -4.1586 | 65a | 4.3278 | 1.11 |
| 58a | -3.8166 | 61a | 1.2229 | 90.42 |
| 60a | -1.9969 | 64a | 3.8403 | 1.22 |
6 singlet∆E (eV): 4.70Osc. strength : 1.11E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 57a | -3.8436 | 61a | 1.2229 | 31.5 |
| 57a | -3.8436 | 64a | 3.8403 | 2.91 |
| 60a | -1.9969 | 62a | 3.0207 | 60.73 |
7 singlet∆E (eV): 4.82Osc. strength : 9.67E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -4.1586 | 61a | 1.2229 | 7.28 |
| 55a | -4.1146 | 61a | 1.2229 | 69.33 |
| 56a | -4.1022 | 61a | 1.2229 | 22.37 |
8 singlet∆E (eV): 4.84Osc. strength : 3.36E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 54a | -4.1586 | 61a | 1.2229 | 4.56 |
| 55a | -4.1146 | 61a | 1.2229 | 27.81 |
| 56a | -4.1022 | 61a | 1.2229 | 66.03 |
9 singlet∆E (eV): 4.94Osc. strength : 2.27E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 58a | -3.8166 | 63a | 3.5731 | 1.36 |
| 60a | -1.9969 | 63a | 3.5731 | 95.45 |
| 60a | -1.9969 | 65a | 4.3278 | 2.48 |
10 singlet∆E (eV): 5.23Osc. strength : 1.97E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 53a | -4.3370 | 61a | 1.2229 | 63.66 |
| 60a | -1.9969 | 64a | 3.8403 | 29.27 |
Final results
| Total Energy | -1086.93857501 | Eh |
| Nuclear Repulsion | 980.93315952 | Eh |
Report data
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