GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 9 H 10 N 2 |
| Calculation type: | Geometry optimization Minimum 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 | 1.191419 |
| C2 | N13 | 1.472595 |
| C2 | C5 | 1.419718 |
| C2 | C3 | 1.419549 |
| C3 | C4 | 1.386445 |
| C3 | H10 | 1.102201 |
| C4 | C7 | 1.455906 |
| C4 | H9 | 1.099026 |
| C5 | C6 | 1.386367 |
| C5 | H12 | 1.102510 |
| C6 | C7 | 1.455692 |
| C6 | H11 | 1.098682 |
| C7 | C8 | 1.405887 |
| N13 | C14 | 1.441017 |
| N13 | C18 | 1.440994 |
| C14 | H16 | 1.110661 |
| C14 | H17 | 1.108916 |
| C14 | H15 | 1.105642 |
| C18 | H21 | 1.109790 |
| C18 | H19 | 1.109443 |
| C18 | H20 | 1.105552 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -458.10140788 | Eh |
| Nuclear Repulsion | 537.66574790 | Eh |
| Electronic Energy | -995.76715577 | Eh |
| One Electron Energy | -1683.00686216 | Eh |
| Two Electron Energy | 687.23970638 | Eh |
| Potential Energy | -910.54208615 | Eh |
| Kinetic Energy | 452.44067828 | Eh |
| Virial Ratio | 2.01251154 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.43461 | -1.54256 | 0.89205 |
| y | 0.15457 | -0.10118 | 0.05339 |
| z | 17.12240 | -10.87319 | 6.24921 |
| μ [Debye] | 16.04582 |
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 | -16.835155 | 0.00 | 0 | 0.0000 | |||||
| 1 | singlet | -16.773710 | 1.67 | 13486 | 741.535 | 7.98E-07 | -5.69E-04 | 3.09E-04 | -4.36E-03 | 4.47E-03 |
| 2 | singlet | -16.738351 | 2.63 | 21246 | 470.682 | 2.49E-04 | -4.61E-02 | -4.10E-02 | 6.85E-03 | 6.21E-02 |
| 3 | singlet | -16.691970 | 3.90 | 31425 | 318.218 | 1.38E-03 | 1.61E-02 | 1.92E-03 | 1.19E-01 | 1.20E-01 |
eV cm-1 nm
Bandwidth:
min X:
max X:
Dominant contributions
SINGLET
1 singlet∆E (eV): 1.67Osc. strength : 7.98E-07
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.3844 | 39a | -2.7122 | 100 |
2 singlet∆E (eV): 2.63Osc. strength : 2.49E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.3844 | 40a | -1.7715 | 99.95 |
3 singlet∆E (eV): 3.90Osc. strength : 1.38E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 38a | -4.3844 | 41a | -0.4927 | 99.88 |
Final results
| Total Energy | -458.10140788 | Eh |
| Nuclear Repulsion | 537.6657479 | Eh |
| Zero point vibrational energy | 0.16338796 | Eh |
Report data
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