GENERAL INFO

Title: PBE-DH-INVEST_dZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495274
Program: Orca 5.0.3 - RELEASE
Author: Maiz Pastor, Pablo
Formula: C10H10N2
Calculation type: Single point
Method: TDDFT ( PBE )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C15 1.402250
C1 H16 1.080781
C1 C2 1.395285
C2 C4 1.472000
C2 C3 1.388280
C3 H14 1.086619
C3 C5 1.380425
C4 C6 1.395256
C4 C7 1.388296
C5 C10 1.401249
C5 H11 1.085758
C6 C15 1.402278
C6 H17 1.080784
C7 C8 1.380415
C7 H9 1.086619
C8 H13 1.085751
C8 C10 1.401266
C10 N12 1.385852
N12 H21 1.004438
N12 H22 1.004437
C15 N18 1.381104
N18 H19 1.005130
N18 H20 1.005143

Total SCF energy

Value Units
Total Energy -494.49649845 Eh
Nuclear Repulsion 632.07551532 Eh
Electronic Energy -1126.57201376 Eh
One Electron Energy -1922.58885919 Eh
Two Electron Energy 796.01684543 Eh
Potential Energy -987.82905731 Eh
Kinetic Energy 493.33255887 Eh
Virial Ratio 2.00235934

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -1.15867 0.71262 -0.44604
y 0.00002 -0.00000 0.00002
z 0.98493 -0.32141 0.66352
μ [Debye] 2.03220

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 -18.172669 0.00 0 0.0000
1 singlet -18.066388 2.89 23326 428.713 1.68E-03 2.10E-04 -1.54E-01 0.00 1.54E-01
2 singlet -18.041413 3.57 28807 347.138 6.68E-02 8.74E-01 9.00E-05 4.08E-03 8.74E-01
3 singlet -18.030592 3.87 31182 320.699 1.61E-01 -4.00E-05 -1.30 2.90E-04 1.30
4 singlet -18.010487 4.41 35595 280.944 8.34E-04 -7.96E-02 2.00E-05 3.69E-02 8.78E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.89Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8868 45a 1.0798 69.95
40a -6.8868 46a 1.2394 1.26
41a -6.4875 48a 1.2839 22.01

2 singlet∆E (eV): 3.57Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8868 48a 1.2839 33.25
41a -6.4875 42a 0.6449 1.15
41a -6.4875 45a 1.0798 59.17

3 singlet∆E (eV): 3.87Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -10.5578 45a 1.0798 2.95
40a -6.8868 45a 1.0798 21.66
41a -6.4875 48a 1.2839 67.46

4 singlet∆E (eV): 4.41Osc. strength : 8.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -9.8498 43a 0.8627 1.7
41a -6.4875 42a 0.6449 32.83
41a -6.4875 43a 0.8627 52.35
41a -6.4875 46a 1.2394 1.49
41a -6.4875 51a 2.2728 1.26
41a -6.4875 53a 2.6678 1.32
41a -6.4875 60a 3.5315 2.21
41a -6.4875 66a 4.1591 1.62

TRIPLET

1 triplet∆E (eV): 2.49Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -11.9007 45a 1.0798 1.28
40a -6.8868 48a 1.2839 19.58
41a -6.4875 45a 1.0798 63.57
41a -6.4875 46a 1.2394 1.17
41a -6.4875 54a 2.7970 1.14

2 triplet∆E (eV): 2.87Osc. strength : 6.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8868 48a 1.2839 68.91
41a -6.4875 45a 1.0798 22.54

3 triplet∆E (eV): 3.16Osc. strength : 1.61E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8868 45a 1.0798 8.23
41a -6.4875 47a 1.2476 1.12
41a -6.4875 48a 1.2839 83.75

4 triplet∆E (eV): 2.90Osc. strength : 8.34E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8868 42a 0.6449 1.1
40a -6.8868 45a 1.0798 83.01
40a -6.8868 46a 1.2394 1.47
41a -6.4875 48a 1.2839 8.52

Final results

Total Energy -494.49649845 Eh
Final Single Point Energy -494.3902179 Eh
Nuclear Repulsion 632.07551532 Eh

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