GENERAL INFO

Title: /Bare_ion/Amide-N-prot/TDDFT_VGFC Sufentanil_AmideNprot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451614
Program: Orca 5.0.4 - RELEASE
Author: Ieritano, Christian
Formula: C22H31N2O2S
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
S1 C27 1.705539
S1 C19 1.715272
O2 C20 1.412410
O2 C11 1.397976
O3 C14 1.182702
N4 C12 1.466696
N4 C10 1.465382
N4 C9 1.467560
N5 C14 1.523691
N5 C13 1.474850
N5 C6 1.550821
N5 H58 1.051400
C6 C7 1.528179
C6 C8 1.532099
C6 C11 1.530587
C7 C9 1.538967
C7 H29 1.088002
C7 H28 1.088102
C8 H31 1.088203
C8 C10 1.535592
C8 H30 1.089930
C9 H33 1.093405
C9 H32 1.096821
C10 H35 1.098123
C10 H34 1.088505
C11 H37 1.097982
C11 H36 1.093904
C12 H39 1.095057
C12 H38 1.089742
C12 C15 1.523935
C13 C17 1.385705
C13 C18 1.384057
C14 C16 1.494133
C15 H40 1.092897
C15 C19 1.503431
C15 H41 1.093183
C16 C21 1.517541
C16 H42 1.093126
C16 H43 1.095575
C17 H44 1.081734
C17 C22 1.385643
C18 H45 1.084567
C18 C23 1.385515
C19 C24 1.365060
C20 H48 1.086616
C20 H46 1.094541
C20 H47 1.094932
C21 H49 1.088712
C21 H51 1.088180
C21 H50 1.088578
C22 H52 1.081583
C22 C25 1.387307
C23 C25 1.386223
C23 H53 1.081483
C24 H54 1.081414
C24 C26 1.421850
C25 H55 1.081831
C26 H56 1.080579
C26 C27 1.359130
C27 H57 1.077988

Total SCF energy

Value Units
Total Energy -1515.00870063 Eh
Nuclear Repulsion 2958.91307717 Eh
Electronic Energy -4473.92177779 Eh
One Electron Energy -7926.46814088 Eh
Two Electron Energy 3452.54636309 Eh
Potential Energy -3024.18602352 Eh
Kinetic Energy 1509.17732290 Eh
Virial Ratio 2.00386394

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.35198 11.90123 -0.45075
y 8.50575 -8.64454 -0.13879
z -2.12850 1.87163 -0.25687
μ [Debye] 1.36506

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 -55.676333 0.00 0 0.0000
1 singlet -55.492480 5.00 40351 247.828 5.13E-03 6.09E-02 -1.90E-01 -4.42E-02 2.04E-01
2 singlet -55.475659 5.46 44043 227.055 4.49E-03 -1.07E-01 -1.47E-01 1.74E-02 1.83E-01
3 singlet -55.467964 5.67 45732 218.670 8.41E-02 3.57E-01 -6.89E-01 5.43E-02 7.78E-01
4 singlet -55.458669 5.92 47772 209.332 1.06E-02 1.83E-01 -7.37E-02 -1.84E-01 2.70E-01
5 singlet -55.457449 5.96 48039 208.165 3.94E-02 2.31E-02 2.25E-02 5.18E-01 5.19E-01
6 singlet -55.455832 6.00 48394 206.639 1.95E-02 1.73E-01 -3.12E-02 -3.18E-01 3.64E-01
7 singlet -55.452689 6.09 49084 203.734 1.68E-02 -8.40E-02 3.15E-01 -7.75E-02 3.35E-01
8 singlet -55.443078 6.35 51193 195.340 6.60E-03 -8.51E-02 -1.87E-01 1.03E-02 2.06E-01
9 singlet -55.442067 6.37 51415 194.496 1.17E-02 -2.26E-01 -1.06E-01 1.13E-01 2.74E-01
10 singlet -55.435091 6.56 52946 188.872 2.35E-01 -2.53E-01 1.10 4.12E-01 1.21

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.00Osc. strength : 5.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -16.0281 104a -2.6681 1.62
92a -15.1143 104a -2.6681 1.68
93a -14.8150 104a -2.6681 3.74
94a -14.7381 104a -2.6681 2.9
96a -14.4589 104a -2.6681 7.49
96a -14.4589 106a -1.6005 1.26
97a -14.0945 104a -2.6681 35.11
97a -14.0945 106a -1.6005 5.76
98a -12.9689 104a -2.6681 1.09
99a -12.8524 104a -2.6681 6.91

2 singlet∆E (eV): 5.46Osc. strength : 4.49E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9689 104a -2.6681 18.64
98a -12.9689 106a -1.6005 13.57
98a -12.9689 107a -1.2594 1.01
99a -12.8524 104a -2.6681 6.4
99a -12.8524 105a -1.9506 36.19
100a -12.5929 104a -2.6681 5.68
100a -12.5929 105a -1.9506 1.59
100a -12.5929 106a -1.6005 6.37
102a -12.0930 105a -1.9506 1.22
103a -11.5503 104a -2.6681 2.1

3 singlet∆E (eV): 5.67Osc. strength : 8.41E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.5503 105a -1.9506 5.25
103a -11.5503 106a -1.6005 12.27
103a -11.5503 107a -1.2594 76.19

4 singlet∆E (eV): 5.92Osc. strength : 1.06E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9689 104a -2.6681 1.47
98a -12.9689 105a -1.9506 3.64
99a -12.8524 104a -2.6681 12.93
99a -12.8524 106a -1.6005 2.05
100a -12.5929 104a -2.6681 5.42
100a -12.5929 105a -1.9506 1.8
101a -12.2889 104a -2.6681 64.78
101a -12.2889 106a -1.6005 1.3
102a -12.0930 107a -1.2594 1.03

5 singlet∆E (eV): 5.96Osc. strength : 3.94E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
102a -12.0930 105a -1.9506 2.99
102a -12.0930 106a -1.6005 5.54
102a -12.0930 107a -1.2594 50.39
103a -11.5503 104a -2.6681 21.6
103a -11.5503 108a -0.4253 1.24
103a -11.5503 109a -0.0823 4.32
103a -11.5503 110a 0.2361 3.7
103a -11.5503 111a 0.2851 1.96
103a -11.5503 113a 0.5640 1.2

6 singlet∆E (eV): 6.00Osc. strength : 1.95E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9689 105a -1.9506 2.26
99a -12.8524 104a -2.6681 3.69
99a -12.8524 105a -1.9506 1.15
99a -12.8524 106a -1.6005 1.76
102a -12.0930 105a -1.9506 1.93
102a -12.0930 106a -1.6005 1.29
102a -12.0930 107a -1.2594 14.66
103a -11.5503 104a -2.6681 55.05
103a -11.5503 105a -1.9506 2.21
103a -11.5503 108a -0.4253 1.32

7 singlet∆E (eV): 6.09Osc. strength : 1.68E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -14.4589 104a -2.6681 1
97a -14.0945 104a -2.6681 5.04
98a -12.9689 104a -2.6681 2.18
98a -12.9689 105a -1.9506 10.93
99a -12.8524 104a -2.6681 18.51
99a -12.8524 106a -1.6005 7.88
100a -12.5929 105a -1.9506 6.37
101a -12.2889 104a -2.6681 23.02
102a -12.0930 104a -2.6681 5.39
102a -12.0930 106a -1.6005 1.03

8 singlet∆E (eV): 6.35Osc. strength : 6.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9689 105a -1.9506 1.37
100a -12.5929 105a -1.9506 1.14
102a -12.0930 104a -2.6681 12.46
102a -12.0930 108a -0.4253 4.97
102a -12.0930 109a -0.0823 10.24
102a -12.0930 110a 0.2361 1.4
102a -12.0930 112a 0.4086 1.83
103a -11.5503 104a -2.6681 5.89
103a -11.5503 106a -1.6005 6.5
103a -11.5503 108a -0.4253 14.14

9 singlet∆E (eV): 6.37Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -12.9689 105a -1.9506 1.43
102a -12.0930 104a -2.6681 33
102a -12.0930 108a -0.4253 5.82
102a -12.0930 109a -0.0823 12.88
102a -12.0930 110a 0.2361 1.34
102a -12.0930 112a 0.4086 1.99
103a -11.5503 104a -2.6681 1.15
103a -11.5503 105a -1.9506 1.17
103a -11.5503 106a -1.6005 5.38
103a -11.5503 108a -0.4253 8.85

10 singlet∆E (eV): 6.56Osc. strength : 2.35E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.0945 104a -2.6681 4.64
98a -12.9689 104a -2.6681 18.73
98a -12.9689 105a -1.9506 5.58
98a -12.9689 106a -1.6005 1.35
99a -12.8524 105a -1.9506 16.69
99a -12.8524 106a -1.6005 1.43
100a -12.5929 104a -2.6681 21.76
100a -12.5929 106a -1.6005 1.2
102a -12.0930 104a -2.6681 1.1
102a -12.0930 105a -1.9506 1.44

Final results

Total Energy -1515.00870063 Eh
Dispersion correction -0.04113291 Eh
Final Single Point Energy -1514.86598099 Eh
Nuclear Repulsion 2958.91307717 Eh

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