GENERAL INFO

Title: PBE-DH-INVEST_tZ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495273
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 -494.60264016 Eh
Nuclear Repulsion 632.07551532 Eh
Electronic Energy -1126.67815548 Eh
One Electron Energy -1923.02623688 Eh
Two Electron Energy 796.34808140 Eh
Potential Energy -987.62914523 Eh
Kinetic Energy 493.02650507 Eh
Virial Ratio 2.00319686

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MP2 RELAXED

NUC ELEC TOTAL
x -1.15867 0.72134 -0.43733
y 0.00002 -0.00001 0.00001
z 0.98493 -0.32351 0.66142
μ [Debye] 2.01546

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 -18.176570 0.00 0 0.0000
1 singlet -18.070799 2.88 23214 430.781 1.68E-03 -2.20E-04 1.54E-01 0.00 1.54E-01
2 singlet -18.045808 3.56 28699 348.449 6.55E-02 8.67E-01 9.00E-05 4.21E-03 8.67E-01
3 singlet -18.034521 3.87 31176 320.763 1.60E-01 -9.00E-05 1.30 0.00 1.30
4 singlet -18.009690 4.54 36626 273.035 9.17E-04 -8.47E-02 4.00E-05 3.25E-02 9.08E-02

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 2.88Osc. strength : 1.68E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 45a 1.0380 37.13
40a -6.8937 47a 1.0792 32.46
40a -6.8937 51a 1.9251 1.61
41a -6.4980 48a 1.2680 21.96

2 singlet∆E (eV): 3.56Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 48a 1.2680 33.17
41a -6.4980 45a 1.0380 31.91
41a -6.4980 47a 1.0792 27.43

3 singlet∆E (eV): 3.87Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -10.5652 45a 1.0380 1.5
38a -10.5652 47a 1.0792 1.35
40a -6.8937 45a 1.0380 11.91
40a -6.8937 47a 1.0792 10.09
41a -6.4980 48a 1.2680 67.67

4 singlet∆E (eV): 4.54Osc. strength : 9.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -9.8682 43a 0.7180 1.35
41a -6.4980 42a 0.5226 32.98
41a -6.4980 43a 0.7180 49
41a -6.4980 45a 1.0380 1.22
41a -6.4980 53a 2.1387 2.1
41a -6.4980 60a 2.8710 3.14
41a -6.4980 61a 3.0236 1.09
41a -6.4980 66a 3.3521 2.9

TRIPLET

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

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 48a 1.2680 19.51
41a -6.4980 45a 1.0380 33.47
41a -6.4980 47a 1.0792 29.49
41a -6.4980 51a 1.9251 1.83

2 triplet∆E (eV): 2.86Osc. strength : 6.55E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 48a 1.2680 68.24
40a -6.8937 55a 2.4085 1.68
40a -6.8937 74a 4.2506 1.02
41a -6.4980 45a 1.0380 12.1
41a -6.4980 47a 1.0792 10.4

3 triplet∆E (eV): 3.16Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 45a 1.0380 4.48
40a -6.8937 47a 1.0792 3.88
41a -6.4980 48a 1.2680 83.04
41a -6.4980 50a 1.5273 1.08
41a -6.4980 55a 2.4085 1.55

4 triplet∆E (eV): 2.88Osc. strength : 9.17E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
40a -6.8937 45a 1.0380 43.99
40a -6.8937 47a 1.0792 38.31
40a -6.8937 51a 1.9251 1.83
41a -6.4980 48a 1.2680 8.69

Final results

Total Energy -494.60264016 Eh
Final Single Point Energy -494.49686967 Eh
Nuclear Repulsion 632.07551532 Eh

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