GENERAL INFO

Title: /Bare_ion/piperidine-N-prot/TDDFT_VGFC Furanylfentanyl_Nprot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451643
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C24H27N2O2
Calculation type: Geometry optimization
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 C13 1.245866
O2 C17 1.366613
O2 C28 1.349135
N3 C10 1.495458
N3 H55 1.064160
N3 C8 1.496578
N3 C9 1.503256
N4 C13 1.364456
N4 C5 1.485936
N4 C12 1.436633
C5 H29 1.086990
C5 C7 1.530515
C5 C6 1.541465
C6 H30 1.084859
C6 H31 1.089266
C6 C8 1.535512
C7 C9 1.526699
C7 H32 1.090841
C7 H33 1.088598
C8 H34 1.086940
C8 H35 1.089109
C9 H36 1.088421
C9 H37 1.085311
C10 H39 1.090585
C10 C11 1.527854
C10 H38 1.088559
C11 H41 1.092073
C11 H40 1.089607
C11 C14 1.509949
C12 C16 1.389313
C12 C15 1.390293
C13 C17 1.454351
C14 C18 1.393942
C14 C19 1.393721
C15 C20 1.388629
C15 H42 1.082179
C16 H43 1.081344
C16 C21 1.387508
C17 C22 1.366536
C18 C24 1.387638
C18 H44 1.083057
C19 H45 1.083399
C19 C25 1.389855
C20 C23 1.389391
C20 H46 1.081160
C21 C23 1.391002
C21 H47 1.081072
C22 C26 1.417110
C22 H48 1.074293
C23 H49 1.080945
C24 H50 1.081477
C24 C27 1.390052
C25 C27 1.388236
C25 H51 1.081510
C26 C28 1.361681
C26 H52 1.075742
C27 H53 1.081196
C28 H54 1.075402

Total SCF energy

Value Units
Total Energy -1190.64292168579914 Eh
Nuclear Repulsion 2776.30878548911505 Eh
Electronic Energy -3966.95170848434827 Eh
One Electron Energy -7112.58979304588229 Eh
Two Electron Energy 3145.63808456153401 Eh
Potential Energy -2375.69182692628510 Eh
Kinetic Energy 1185.04890524048619 Eh
Virial Ratio 2.00472049416743

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment TD-DFT/RPA

NUC ELEC TOTAL
x -4.609757362 5.054018965 0.444261603
y 15.042414811 -13.664471942 1.377942869
z 8.807450408 -8.530609066 0.276841342
μ [Debye] 3.746662027

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 -43.755941 0.00 0 0.0000
1 0-1A -> 1-1A singlet -43.581809 4.74 38217 261.663 2.75E-01 4.51E-01 1.10 9.79E-01 1.54
2 0-1A -> 2-1A singlet -43.558564 5.37 43319 230.847 4.43E-03 7.13E-02 -1.54E-01 -6.79E-02 1.83E-01
3 0-1A -> 3-1A singlet -43.556262 5.43 43824 228.185 5.67E-04 1.55E-02 3.26E-02 5.43E-02 6.53E-02
4 0-1A -> 4-1A singlet -43.555154 5.46 44068 226.927 1.83E-02 3.36E-01 -3.23E-02 1.50E-01 3.70E-01
5 0-1A -> 5-1A singlet -43.551012 5.58 44977 222.340 1.60E-01 -8.34E-01 6.88E-01 4.32E-02 1.08
6 0-1A -> 6-1A singlet -43.534491 6.03 48603 205.752 2.82E-02 1.29E-01 -4.00E-01 -1.21E-01 4.37E-01
7 0-1A -> 7-1A singlet -43.532818 6.07 48970 204.210 4.07E-03 5.81E-02 -1.25E-01 -9.08E-02 1.65E-01
8 0-1A -> 8-1A singlet -43.527698 6.21 50094 199.629 4.40E-02 -5.37E-01 1.46E-02 -3.23E-02 5.38E-01
9 0-1A -> 9-1A singlet -43.520400 6.41 51695 193.444 7.10E-02 -4.06E-02 -5.02E-01 4.44E-01 6.72E-01
10 0-1A -> 10-1A singlet -43.517232 6.50 52390 190.877 4.63E-02 -2.29E-01 -4.51E-01 -1.85E-01 5.39E-01
11 0-1A -> 11-1A singlet -43.514729 6.56 52940 188.896 1.08E-01 7.24E-01 -3.27E-01 2.00E-01 8.19E-01
12 0-1A -> 12-1A singlet -43.513133 6.61 53290 187.654 7.60E-03 -9.09E-02 -1.50E-01 -1.26E-01 2.16E-01
13 0-1A -> 13-1A singlet -43.507223 6.77 54587 183.195 2.08E-01 -1.11 6.43E-02 9.47E-02 1.12
14 0-1A -> 14-1A singlet -43.504110 6.85 55270 180.931 2.98E-01 -1.03 6.75E-01 -4.90E-01 1.33
15 0-1A -> 15-1A singlet -43.500465 6.95 56070 178.349 3.32E-01 -5.46E-01 -8.30E-01 -9.82E-01 1.39

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.74Osc. strength : 2.75E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
97a -12.0231 100a -2.3476 1.03
99a -11.3585 100a -2.3476 91.8

2 singlet∆E (eV): 5.37Osc. strength : 4.43E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
95a -12.2122 100a -2.3476 14.29
95a -12.2122 101a -1.2505 4.4
95a -12.2122 102a -1.2022 4.24
95a -12.2122 103a -1.1227 13.68
95a -12.2122 104a -1.0623 1.04
96a -12.0675 101a -1.2505 2.43
96a -12.0675 103a -1.1227 1
97a -12.0231 101a -1.2505 8.48
97a -12.0231 102a -1.2022 2.34
97a -12.0231 103a -1.1227 2.06

3 singlet∆E (eV): 5.43Osc. strength : 5.67E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 2.11
94a -13.0649 100a -2.3476 1.74
96a -12.0675 100a -2.3476 3.01
96a -12.0675 101a -1.2505 1.93
96a -12.0675 102a -1.2022 20.27
96a -12.0675 103a -1.1227 2.58
96a -12.0675 104a -1.0623 9.46
97a -12.0231 101a -1.2505 9.26
97a -12.0231 102a -1.2022 2.56
97a -12.0231 103a -1.1227 6.63

4 singlet∆E (eV): 5.46Osc. strength : 1.83E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 38.14
92a -13.4845 109a 0.5703 1.55
94a -13.0649 100a -2.3476 39.07
94a -13.0649 109a 0.5703 1.18
96a -12.0675 100a -2.3476 1.16
96a -12.0675 102a -1.2022 1
98a -11.8343 100a -2.3476 3.96
98a -11.8343 101a -1.2505 1.35

5 singlet∆E (eV): 5.58Osc. strength : 1.60E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 10.83
95a -12.2122 100a -2.3476 3.83
95a -12.2122 104a -1.0623 1.06
96a -12.0675 100a -2.3476 3.69
97a -12.0231 100a -2.3476 26.24
98a -11.8343 100a -2.3476 38.68
99a -11.3585 101a -1.2505 3.72
99a -11.3585 103a -1.1227 2.58

6 singlet∆E (eV): 6.03Osc. strength : 2.82E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 1.23
93a -13.0995 100a -2.3476 5.73
95a -12.2122 101a -1.2505 2.13
95a -12.2122 102a -1.2022 3.06
95a -12.2122 103a -1.1227 1.52
95a -12.2122 104a -1.0623 1.14
96a -12.0675 101a -1.2505 5.16
96a -12.0675 103a -1.1227 5.04
96a -12.0675 104a -1.0623 1.28
97a -12.0231 100a -2.3476 4.39

7 singlet∆E (eV): 6.07Osc. strength : 4.07E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.0649 100a -2.3476 1.74
95a -12.2122 100a -2.3476 3.36
95a -12.2122 101a -1.2505 6.16
95a -12.2122 104a -1.0623 2.07
96a -12.0675 101a -1.2505 6.56
96a -12.0675 102a -1.2022 1
96a -12.0675 103a -1.1227 2.12
96a -12.0675 104a -1.0623 6.78
97a -12.0231 100a -2.3476 5.88
97a -12.0231 102a -1.2022 10.84

8 singlet∆E (eV): 6.21Osc. strength : 4.40E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.0995 100a -2.3476 60.16
93a -13.0995 103a -1.1227 1.6
95a -12.2122 102a -1.2022 1.08
96a -12.0675 100a -2.3476 2.7
96a -12.0675 101a -1.2505 2.67
96a -12.0675 103a -1.1227 3.07
96a -12.0675 104a -1.0623 1.52
97a -12.0231 100a -2.3476 6.57
97a -12.0231 104a -1.0623 1.97
98a -11.8343 100a -2.3476 1.48

9 singlet∆E (eV): 6.41Osc. strength : 7.10E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.0995 100a -2.3476 3.56
95a -12.2122 100a -2.3476 51.64
96a -12.0675 100a -2.3476 4.78
97a -12.0231 100a -2.3476 10.64
97a -12.0231 102a -1.2022 1.06
98a -11.8343 101a -1.2505 1.4
98a -11.8343 102a -1.2022 1.48
99a -11.3585 101a -1.2505 9.5
99a -11.3585 102a -1.2022 5.02
99a -11.3585 104a -1.0623 4.15

10 singlet∆E (eV): 6.50Osc. strength : 4.63E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
93a -13.0995 100a -2.3476 14.57
95a -12.2122 100a -2.3476 11.99
96a -12.0675 100a -2.3476 1.41
96a -12.0675 101a -1.2505 2.71
96a -12.0675 103a -1.1227 2.24
96a -12.0675 104a -1.0623 1.29
97a -12.0231 100a -2.3476 25.5
98a -11.8343 100a -2.3476 26.81
99a -11.3585 100a -2.3476 1.28

11 singlet∆E (eV): 6.56Osc. strength : 1.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 10.04
94a -13.0649 100a -2.3476 22.69
94a -13.0649 101a -1.2505 1.47
94a -13.0649 103a -1.1227 1.8
95a -12.2122 100a -2.3476 2.54
95a -12.2122 101a -1.2505 2.94
95a -12.2122 102a -1.2022 4.03
95a -12.2122 104a -1.0623 3.8
96a -12.0675 100a -2.3476 16.62
97a -12.0231 100a -2.3476 4.59

12 singlet∆E (eV): 6.61Osc. strength : 7.60E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 8.3
94a -13.0649 100a -2.3476 3.65
96a -12.0675 100a -2.3476 61.18
97a -12.0231 100a -2.3476 7.44
98a -11.8343 100a -2.3476 3.47
98a -11.8343 101a -1.2505 1.02
99a -11.3585 103a -1.1227 2.34

13 singlet∆E (eV): 6.77Osc. strength : 2.08E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
94a -13.0649 102a -1.2022 1.43
94a -13.0649 104a -1.0623 1.17
95a -12.2122 100a -2.3476 8.49
95a -12.2122 101a -1.2505 9.05
95a -12.2122 103a -1.1227 11.25
96a -12.0675 101a -1.2505 2.66
96a -12.0675 103a -1.1227 2.25
97a -12.0231 101a -1.2505 9.37
97a -12.0231 103a -1.1227 8.04
98a -11.8343 103a -1.1227 4.91

14 singlet∆E (eV): 6.85Osc. strength : 2.98E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
84a -15.5313 100a -2.3476 1.12
92a -13.4845 100a -2.3476 11.1
94a -13.0649 100a -2.3476 17.48
95a -12.2122 101a -1.2505 6.47
95a -12.2122 102a -1.2022 8.18
95a -12.2122 104a -1.0623 5.95
96a -12.0675 100a -2.3476 1.06
96a -12.0675 103a -1.1227 1.24
96a -12.0675 104a -1.0623 5.14
97a -12.0231 102a -1.2022 4.98

15 singlet∆E (eV): 6.95Osc. strength : 3.32E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
92a -13.4845 100a -2.3476 1.81
94a -13.0649 100a -2.3476 2.04
95a -12.2122 101a -1.2505 1.37
96a -12.0675 101a -1.2505 2.07
96a -12.0675 102a -1.2022 19.38
96a -12.0675 104a -1.0623 18.89
97a -12.0231 101a -1.2505 4.38
97a -12.0231 103a -1.1227 1.33
97a -12.0231 104a -1.0623 8.94
98a -11.8343 101a -1.2505 8.46

Final results

Total Energy -1190.64292169 Eh
Dispersion correction -0.03628356 Eh
Final Single Point Energy -1190.50507347 Eh
Nuclear Repulsion 2776.30878549 Eh

Report data Creative Commons License
This HTML file Creative Commons License