GENERAL INFO

Title: /Bare_ion/O-prot/TDDFT_VGFC Carfentanil_Oprot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451668
Program: Orca 5.0.4 - RELEASE
Author: Ieritano, Christian
Formula: C24H31N2O3
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 C21 1.443823
O1 C12 1.302356
O2 C12 1.218223
O3 H60 1.006687
O3 C15 1.285841
N4 C11 1.460136
N4 C10 1.445041
N4 C9 1.446374
N5 C6 1.523229
N5 C13 1.450500
N5 C15 1.321475
C6 C12 1.542896
C6 C7 1.538227
C6 C8 1.532487
C7 C9 1.520612
C7 H30 1.087037
C7 H31 1.091558
C8 C10 1.527443
C8 H32 1.088219
C8 H33 1.087992
C9 H35 1.087920
C9 H34 1.106753
C10 H36 1.089894
C10 H37 1.102225
C11 H39 1.098196
C11 H38 1.091483
C11 C14 1.532549
C13 C19 1.386068
C13 C18 1.383739
C14 H40 1.092374
C14 H41 1.091257
C14 C17 1.505248
C15 C16 1.493825
C16 H43 1.084936
C16 H42 1.090639
C16 C20 1.533310
C17 C25 1.391213
C17 C24 1.392192
C18 C22 1.387289
C18 H44 1.083092
C19 C23 1.384594
C19 H45 1.083112
C20 H48 1.088840
C20 H47 1.087785
C20 H46 1.089650
C21 H51 1.083944
C21 H50 1.087372
C21 H49 1.087307
C22 H52 1.081698
C22 C26 1.385933
C23 C26 1.388443
C23 H53 1.081689
C24 C27 1.386397
C24 H54 1.084534
C25 H55 1.083861
C25 C28 1.387413
C26 H56 1.081813
C27 C29 1.387568
C27 H57 1.082588
C28 C29 1.386866
C28 H58 1.083124
C29 H59 1.082347

Total SCF energy

Value Units
Total Energy -1268.30698475 Eh
Nuclear Repulsion 2936.32323689 Eh
Electronic Energy -4204.63022163 Eh
One Electron Energy -7536.49702530 Eh
Two Electron Energy 3331.86680367 Eh
Potential Energy -2530.86880937 Eh
Kinetic Energy 1262.56182463 Eh
Virial Ratio 2.00455040

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.36641 3.44217 3.07577
y 1.87337 -2.04375 -0.17038
z -2.52386 1.57785 -0.94601
μ [Debye] 8.19086

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 -46.610084 0.00 0 0.0000
1 singlet -46.414473 5.32 42931 232.932 4.77E-04 1.19E-02 -4.25E-02 -4.13E-02 6.04E-02
2 singlet -46.408877 5.48 44160 226.453 1.13E-03 -5.95E-02 -5.41E-02 -4.47E-02 9.21E-02
3 singlet -46.408230 5.49 44302 225.728 1.57E-03 -7.56E-02 6.04E-03 7.69E-02 1.08E-01
4 singlet -46.399340 5.73 46253 216.206 2.43E-03 9.85E-02 -6.45E-02 5.84E-02 1.31E-01
5 singlet -46.388150 6.04 48709 205.305 9.39E-03 -2.16E-01 -1.47E-02 -1.27E-01 2.52E-01
6 singlet -46.386689 6.08 49029 203.962 9.85E-03 -3.05E-02 -1.99E-01 -1.59E-01 2.57E-01
7 singlet -46.385433 6.11 49305 202.821 2.44E-02 -1.87E-01 -2.20E-01 2.82E-01 4.04E-01
8 singlet -46.379423 6.28 50624 197.537 8.71E-03 2.61E-02 -1.29E-01 -1.97E-01 2.38E-01
9 singlet -46.373503 6.44 51923 192.594 4.43E-03 -9.28E-02 1.37E-01 2.23E-02 1.67E-01
10 singlet -46.367018 6.61 53347 187.455 7.26E-02 3.96E-01 5.39E-01 2.07E-02 6.69E-01
11 singlet -46.366004 6.64 53569 186.677 1.02E-01 -3.90E-01 -6.87E-01 -6.41E-02 7.93E-01
12 singlet -46.364345 6.69 53933 185.416 1.17E-02 2.58E-01 3.97E-02 -5.67E-02 2.67E-01
13 singlet -46.363402 6.71 54140 184.707 1.67E-02 -3.14E-01 -4.53E-02 2.67E-02 3.19E-01
14 singlet -46.360996 6.78 54668 182.923 3.97E-02 -2.07E-01 -1.59E-01 4.13E-01 4.89E-01
15 singlet -46.356392 6.90 55679 179.604 1.18E-01 -6.42E-01 1.08E-01 5.23E-01 8.36E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.32Osc. strength : 4.77E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.3907 107a -2.2440 10.88
103a -11.3907 109a -1.6697 4.61
104a -11.2161 106a -2.5650 2.12
104a -11.2161 107a -2.2440 26.4
104a -11.2161 109a -1.6697 10.86
105a -10.9509 106a -2.5650 2.54
105a -10.9509 107a -2.2440 28.46
105a -10.9509 109a -1.6697 11.1

2 singlet∆E (eV): 5.48Osc. strength : 1.13E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.3907 111a -0.3509 13.06
103a -11.3907 112a -0.3045 14.43
103a -11.3907 113a 0.0839 1.74
104a -11.2161 111a -0.3509 25.53
104a -11.2161 112a -0.3045 2.32
105a -10.9509 111a -0.3509 7.18
105a -10.9509 112a -0.3045 32.43

3 singlet∆E (eV): 5.49Osc. strength : 1.57E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.9116 106a -2.5650 13.04
101a -12.9116 107a -2.2440 14.31
101a -12.9116 108a -1.7760 16.59
101a -12.9116 109a -1.6697 6.7
102a -12.8452 106a -2.5650 3.12
102a -12.8452 107a -2.2440 17.39
102a -12.8452 108a -1.7760 16.45
102a -12.8452 109a -1.6697 10.59

4 singlet∆E (eV): 5.73Osc. strength : 2.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.3907 106a -2.5650 12
104a -11.2161 106a -2.5650 32.69
104a -11.2161 107a -2.2440 1.66
105a -10.9509 106a -2.5650 47.37
105a -10.9509 107a -2.2440 1.92

5 singlet∆E (eV): 6.04Osc. strength : 9.39E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -14.8506 107a -2.2440 7.82
94a -14.8506 109a -1.6697 6.92
97a -14.2704 106a -2.5650 1.51
97a -14.2704 107a -2.2440 19.08
97a -14.2704 109a -1.6697 13.17
98a -14.0410 106a -2.5650 1.36
98a -14.0410 107a -2.2440 18.9
98a -14.0410 109a -1.6697 11.8
101a -12.9116 107a -2.2440 1.33
102a -12.8452 106a -2.5650 3.46

6 singlet∆E (eV): 6.08Osc. strength : 9.85E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -14.2704 107a -2.2440 1.33
97a -14.2704 109a -1.6697 1.2
98a -14.0410 107a -2.2440 1.59
98a -14.0410 109a -1.6697 1.13
101a -12.9116 107a -2.2440 7.28
101a -12.9116 108a -1.7760 11.19
101a -12.9116 109a -1.6697 3.06
102a -12.8452 106a -2.5650 42.81
102a -12.8452 107a -2.2440 16.63
102a -12.8452 108a -1.7760 4.91

7 singlet∆E (eV): 6.11Osc. strength : 2.44E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.3907 111a -0.3509 13.83
103a -11.3907 112a -0.3045 11.19
104a -11.2161 111a -0.3509 1.1
104a -11.2161 112a -0.3045 19.3
105a -10.9509 111a -0.3509 41.68
105a -10.9509 112a -0.3045 6.76
105a -10.9509 113a 0.0839 1.86

8 singlet∆E (eV): 6.28Osc. strength : 8.71E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.9116 106a -2.5650 34.84
101a -12.9116 107a -2.2440 13.85
101a -12.9116 109a -1.6697 9.21
102a -12.8452 106a -2.5650 16.84
102a -12.8452 108a -1.7760 15.91
102a -12.8452 109a -1.6697 1.04

9 singlet∆E (eV): 6.44Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.0410 106a -2.5650 1.01
103a -11.3907 106a -2.5650 3.98
104a -11.2161 106a -2.5650 45.84
105a -10.9509 106a -2.5650 45.97

10 singlet∆E (eV): 6.61Osc. strength : 7.26E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
101a -12.9116 106a -2.5650 17.36
101a -12.9116 107a -2.2440 1.09
102a -12.8452 106a -2.5650 10.12
102a -12.8452 107a -2.2440 3.34
102a -12.8452 109a -1.6697 1.72
103a -11.3907 109a -1.6697 5.83
104a -11.2161 108a -1.7760 1.67
104a -11.2161 109a -1.6697 16.34
105a -10.9509 107a -2.2440 18.44
105a -10.9509 108a -1.7760 2.36

11 singlet∆E (eV): 6.64Osc. strength : 1.02E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.0410 106a -2.5650 2.3
101a -12.9116 106a -2.5650 27.97
101a -12.9116 107a -2.2440 3.57
101a -12.9116 108a -1.7760 2.23
102a -12.8452 106a -2.5650 15.02
102a -12.8452 107a -2.2440 6.57
102a -12.8452 109a -1.6697 3.34
103a -11.3907 109a -1.6697 3.09
104a -11.2161 108a -1.7760 1.19
104a -11.2161 109a -1.6697 8.67

12 singlet∆E (eV): 6.69Osc. strength : 1.17E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.0410 107a -2.2440 1.27
103a -11.3907 107a -2.2440 4.74
104a -11.2161 107a -2.2440 39.92
104a -11.2161 108a -1.7760 1.11
105a -10.9509 107a -2.2440 28.47
105a -10.9509 108a -1.7760 1.27
105a -10.9509 109a -1.6697 15.78

13 singlet∆E (eV): 6.71Osc. strength : 1.67E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
98a -14.0410 106a -2.5650 1.25
103a -11.3907 106a -2.5650 76.45
104a -11.2161 106a -2.5650 15.89
105a -10.9509 106a -2.5650 1.38

14 singlet∆E (eV): 6.78Osc. strength : 3.97E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
103a -11.3907 108a -1.7760 7.47
103a -11.3907 109a -1.6697 1.13
103a -11.3907 111a -0.3509 1.7
103a -11.3907 113a 0.0839 1.08
104a -11.2161 107a -2.2440 2.83
104a -11.2161 108a -1.7760 21
104a -11.2161 109a -1.6697 1.66
104a -11.2161 112a -0.3045 7.34
104a -11.2161 113a 0.0839 1.42
105a -10.9509 108a -1.7760 31.06

15 singlet∆E (eV): 6.90Osc. strength : 1.18E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
96a -14.4648 106a -2.5650 2.14
97a -14.2704 106a -2.5650 8.45
98a -14.0410 106a -2.5650 33.35
101a -12.9116 108a -1.7760 1.59
102a -12.8452 106a -2.5650 1.41
103a -11.3907 106a -2.5650 2.36
103a -11.3907 108a -1.7760 1.05
103a -11.3907 111a -0.3509 3.42
103a -11.3907 112a -0.3045 2.97
104a -11.2161 107a -2.2440 1.02

Final results

Total Energy -1268.30698475 Eh
Dispersion correction -0.03596624 Eh
Final Single Point Energy -1268.1473407 Eh
Nuclear Repulsion 2936.32323689 Eh

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