GENERAL INFO

Title: /Bare_ion/O-prot/TDDFT_VGFC Alfentanil_Oprot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451666
Program: Orca 5.0.4 - RELEASE
Author: Ieritano, Christian
Formula: C21H33N6O3
Calculation type: Single point
Method: TDDFT ( wB97X-D3 no TDA )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C23 1.427749
O1 C15 1.420030
O2 C18 1.285010
O2 H63 1.021128
O3 C27 1.223466
N4 C16 1.448431
N4 C14 1.450268
N4 C13 1.447630
N5 C10 1.528286
N5 C18 1.317415
N5 C17 1.449526
N6 C19 1.446921
N6 C27 1.366871
N6 N7 1.349737
N7 N9 1.257629
N8 C29 1.448524
N8 C27 1.365311
N8 N9 1.347588
C10 C12 1.535331
C10 C11 1.537562
C10 C15 1.534952
C11 H32 1.087528
C11 H31 1.091813
C11 C13 1.526046
C12 H33 1.091598
C12 H34 1.089187
C12 C14 1.521656
C13 H35 1.092040
C13 H36 1.098510
C14 H37 1.097113
C14 H38 1.090690
C15 H39 1.096565
C15 H40 1.089094
C16 H42 1.093546
C16 H41 1.091776
C16 C19 1.534315
C17 C21 1.386506
C17 C22 1.383867
C18 C20 1.496878
C19 H43 1.089567
C19 H44 1.089183
C20 H45 1.084852
C20 H46 1.090091
C20 C24 1.532555
C21 C25 1.384934
C21 H47 1.082859
C22 C26 1.387176
C22 H48 1.082959
C23 H50 1.086464
C23 H49 1.092524
C23 H51 1.090740
C24 H54 1.087890
C24 H52 1.089785
C24 H53 1.088982
C25 H55 1.081758
C25 C28 1.388205
C26 C28 1.385988
C26 H56 1.081756
C28 H57 1.081811
C29 H58 1.088648
C29 C30 1.519393
C29 H59 1.089624
C30 H62 1.089447
C30 H60 1.091358
C30 H61 1.089600

Total SCF energy

Value Units
Total Energy -1374.18085913 Eh
Nuclear Repulsion 3262.33157557 Eh
Electronic Energy -4636.51243470 Eh
One Electron Energy -8330.95898572 Eh
Two Electron Energy 3694.44655103 Eh
Potential Energy -2742.23537451 Eh
Kinetic Energy 1368.05451538 Eh
Virial Ratio 2.00447814

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.46151 -8.52502 2.93649
y -9.73593 8.79898 -0.93695
z 2.19320 -1.75434 0.43886
μ [Debye] 7.91370

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 -50.500932 0.00 0 0.0000
1 singlet -50.298832 5.50 44356 225.453 5.73E-04 1.88E-02 -1.10E-02 6.15E-02 6.52E-02
2 singlet -50.278764 6.05 48760 205.088 2.93E-03 -1.37E-01 2.88E-02 -8.98E-03 1.40E-01
3 singlet -50.276154 6.12 49333 202.707 2.33E-02 3.46E-01 1.14E-01 -1.51E-01 3.95E-01
4 singlet -50.275479 6.13 49481 202.100 6.10E-03 1.33E-01 1.09E-01 -1.02E-01 2.01E-01
5 singlet -50.272127 6.23 50217 199.139 1.02E-01 3.30E-01 7.48E-01 5.35E-02 8.19E-01
6 singlet -50.266046 6.39 51551 193.984 1.75E-02 -8.78E-02 -1.25E-01 2.97E-01 3.34E-01
7 singlet -50.257247 6.63 53483 186.979 2.43E-03 1.36E-02 -1.18E-01 2.67E-02 1.22E-01
8 singlet -50.250933 6.80 54868 182.257 3.46E-01 -9.83E-01 -1.03 -2.24E-01 1.44
9 singlet -50.249956 6.83 55083 181.547 1.26E-03 -3.92E-02 -7.73E-02 -3.89E-03 8.68E-02
10 singlet -50.247835 6.89 55548 180.026 1.68E-02 2.72E-01 -4.76E-02 1.52E-01 3.16E-01
11 singlet -50.242646 7.03 56687 176.409 1.25E-02 1.96E-02 -2.63E-01 5.64E-02 2.70E-01
12 singlet -50.242040 7.04 56820 175.996 1.91E-01 -6.81E-02 1.05 1.78E-02 1.05
13 singlet -50.240010 7.10 57266 174.627 3.00E-01 -2.18E-01 1.93E-01 -1.28 1.31
14 singlet -50.237553 7.17 57805 172.998 1.15E-03 2.26E-02 -5.09E-02 5.90E-02 8.13E-02
15 singlet -50.236017 7.21 58142 171.995 5.37E-01 1.55 7.76E-01 1.16E-01 1.74

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.50Osc. strength : 5.73E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -12.7373 112a -2.2090 10.27
107a -12.7373 113a -1.8082 32.49
107a -12.7373 114a -1.5775 6.54
108a -12.6623 112a -2.2090 10.83
108a -12.6623 113a -1.8082 13.85
108a -12.6623 114a -1.5775 22.89

2 singlet∆E (eV): 6.05Osc. strength : 2.93E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -11.7674 112a -2.2090 2.14
111a -11.0498 112a -2.2090 91.79
111a -11.0498 114a -1.5775 1.11

3 singlet∆E (eV): 6.12Osc. strength : 2.33E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -14.2816 115a -0.7282 10.11
106a -13.6151 115a -0.7282 1.62
108a -12.6623 115a -0.7282 2.11
109a -12.5063 115a -0.7282 73.49
110a -11.7674 115a -0.7282 2.03
111a -11.0498 115a -0.7282 6.51

4 singlet∆E (eV): 6.13Osc. strength : 6.10E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -12.7373 112a -2.2090 8.05
107a -12.7373 113a -1.8082 8.24
107a -12.7373 114a -1.5775 17.63
108a -12.6623 112a -2.2090 24.61
108a -12.6623 113a -1.8082 32.29
108a -12.6623 114a -1.5775 2.93
111a -11.0498 112a -2.2090 1.8

5 singlet∆E (eV): 6.23Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -14.2816 115a -0.7282 1.03
109a -12.5063 115a -0.7282 5.44
110a -11.7674 115a -0.7282 65.63
111a -11.0498 115a -0.7282 23.67

6 singlet∆E (eV): 6.39Osc. strength : 1.75E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
107a -12.7373 112a -2.2090 13.81
107a -12.7373 113a -1.8082 14.93
108a -12.6623 112a -2.2090 45.48
108a -12.6623 113a -1.8082 1.67
108a -12.6623 114a -1.5775 14.08
109a -12.5063 112a -2.2090 1.79

7 singlet∆E (eV): 6.63Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -11.7674 113a -1.8082 2.23
111a -11.0498 113a -1.8082 91.57
111a -11.0498 114a -1.5775 1.76

8 singlet∆E (eV): 6.80Osc. strength : 3.46E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -13.9931 112a -2.2090 2.16
105a -13.7378 112a -2.2090 3.16
107a -12.7373 112a -2.2090 59.14
108a -12.6623 112a -2.2090 6.08
108a -12.6623 113a -1.8082 23.11

9 singlet∆E (eV): 6.83Osc. strength : 1.26E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
106a -13.6151 115a -0.7282 1.85
109a -12.5063 115a -0.7282 1.15
110a -11.7674 115a -0.7282 14.55
111a -11.0498 114a -1.5775 5.4
111a -11.0498 115a -0.7282 32.16
111a -11.0498 116a -0.3283 11.02
111a -11.0498 118a 0.4665 7.18
111a -11.0498 119a 0.5819 11.45
111a -11.0498 120a 0.7942 2.05
111a -11.0498 122a 0.9579 1.59

10 singlet∆E (eV): 6.89Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
110a -11.7674 114a -1.5775 1.59
110a -11.7674 115a -0.7282 6.64
111a -11.0498 114a -1.5775 59.27
111a -11.0498 115a -0.7282 14.43
111a -11.0498 116a -0.3283 2.05
111a -11.0498 118a 0.4665 5.25

11 singlet∆E (eV): 7.03Osc. strength : 1.25E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -13.9931 112a -2.2090 5.44
105a -13.7378 112a -2.2090 10.43
107a -12.7373 112a -2.2090 1.28
107a -12.7373 114a -1.5775 1.86
110a -11.7674 115a -0.7282 3.03
111a -11.0498 114a -1.5775 19.54
111a -11.0498 115a -0.7282 8.21
111a -11.0498 116a -0.3283 13.72
111a -11.0498 118a 0.4665 9.41
111a -11.0498 119a 0.5819 6.25

12 singlet∆E (eV): 7.04Osc. strength : 1.91E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -14.7604 112a -2.2090 1.79
104a -13.9931 112a -2.2090 15.04
105a -13.7378 112a -2.2090 33
105a -13.7378 114a -1.5775 2.53
106a -13.6151 112a -2.2090 2.36
107a -12.7373 112a -2.2090 3.5
107a -12.7373 114a -1.5775 8.57
108a -12.6623 112a -2.2090 1.76
110a -11.7674 115a -0.7282 1.15
111a -11.0498 114a -1.5775 5.07

13 singlet∆E (eV): 7.10Osc. strength : 3.00E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
104a -13.9931 112a -2.2090 1.28
107a -12.7373 113a -1.8082 36
107a -12.7373 114a -1.5775 4.2
108a -12.6623 113a -1.8082 3.33
108a -12.6623 114a -1.5775 44.19
109a -12.5063 114a -1.5775 1.58
111a -11.0498 114a -1.5775 1.9

14 singlet∆E (eV): 7.17Osc. strength : 1.15E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -14.2816 119a 0.5819 1.45
103a -14.2816 120a 0.7942 3.25
108a -12.6623 120a 0.7942 1.16
109a -12.5063 116a -0.3283 1.67
109a -12.5063 117a 0.2010 2.46
109a -12.5063 119a 0.5819 19.88
109a -12.5063 120a 0.7942 44.18
109a -12.5063 121a 0.8828 3.68
109a -12.5063 123a 1.1412 1.84
109a -12.5063 126a 1.4315 5.64

15 singlet∆E (eV): 7.21Osc. strength : 5.37E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
105a -13.7378 112a -2.2090 7.92
107a -12.7373 113a -1.8082 2.7
107a -12.7373 114a -1.5775 56.43
108a -12.6623 113a -1.8082 18.09
108a -12.6623 114a -1.5775 4.83

Final results

Total Energy -1374.18085913 Eh
Dispersion correction -0.0415888 Eh
Final Single Point Energy -1374.02034916 Eh
Nuclear Repulsion 3262.33157557 Eh

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