GENERAL INFO

Title: /Bare_ion/piperidine-N-prot/TDDFT_VGFC Cyclopropylfentanyl_Nprot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451641
Program: Orca 5.0.4 - RELEASE
Author: Ieritano, Christian
Formula: C23H29N2O
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 C10 1.238114
N2 C7 1.475930
N2 C14 1.440029
N2 C10 1.357217
N3 H55 1.048536
N3 C11 1.488947
N3 C13 1.491441
N3 C12 1.502755
C4 C10 1.482405
C4 H27 1.078811
C4 C5 1.513265
C4 C6 1.515291
C5 H29 1.082553
C5 H28 1.082301
C5 C6 1.484241
C6 H30 1.082324
C6 H31 1.081746
C7 H32 1.088774
C7 C8 1.547981
C7 C9 1.532623
C8 H33 1.091283
C8 H34 1.089294
C8 C11 1.526715
C9 H36 1.093142
C9 H35 1.091306
C9 C12 1.527110
C11 H38 1.091961
C11 H37 1.087228
C12 H39 1.090968
C12 H40 1.089767
C13 H42 1.092591
C13 H41 1.091547
C13 C15 1.526990
C14 C17 1.389200
C14 C16 1.388453
C15 H43 1.093365
C15 H44 1.091758
C15 C18 1.511223
C16 H45 1.084839
C16 C19 1.389528
C17 H46 1.084902
C17 C20 1.388144
C18 C23 1.394127
C18 C22 1.391206
C19 H47 1.083869
C19 C21 1.388999
C20 H48 1.083858
C20 C21 1.390447
C21 H49 1.083795
C22 H50 1.086421
C22 C24 1.390181
C23 H51 1.086461
C23 C25 1.386699
C24 C26 1.387278
C24 H52 1.084343
C25 C26 1.390096
C25 H53 1.084185
C26 H54 1.084154

Total SCF energy

Value Units
Total Energy -1078.51560016 Eh
Nuclear Repulsion 2453.85853319 Eh
Electronic Energy -3532.37413335 Eh
One Electron Energy -6316.79195295 Eh
Two Electron Energy 2784.41781960 Eh
Potential Energy -2151.79893446 Eh
Kinetic Energy 1073.28333430 Eh
Virial Ratio 2.00487501

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.39535 5.35217 -0.04319
y 6.43349 -4.31024 2.12325
z -1.47451 1.19919 -0.27532
μ [Debye] 5.44318

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 -39.635280 0.00 0 0.0000
1 singlet -39.434785 5.46 44003 227.258 2.20E-04 7.84E-03 3.95E-02 5.04E-03 4.06E-02
2 singlet -39.433983 5.48 44179 226.352 1.25E-03 9.07E-02 3.26E-02 -8.89E-03 9.68E-02
3 singlet -39.412645 6.06 48863 204.658 4.08E-02 -5.04E-01 -3.29E-02 -1.41E-01 5.24E-01
4 singlet -39.410904 6.11 49245 203.070 7.25E-03 5.29E-02 2.05E-01 5.78E-02 2.20E-01
5 singlet -39.409777 6.14 49492 202.055 1.28E-02 2.83E-01 7.13E-02 4.51E-03 2.92E-01
6 singlet -39.392403 6.61 53305 187.601 3.65E-01 1.45 2.69E-01 2.57E-01 1.50
7 singlet -39.381489 6.91 55700 179.534 1.54E-01 4.27E-01 3.03E-01 -7.98E-01 9.55E-01
8 singlet -39.380053 6.94 56016 178.524 4.34E-01 5.04E-02 1.52 4.90E-01 1.59
9 singlet -39.378856 6.98 56278 177.690 3.86E-01 3.21E-01 -1.37E-01 1.46 1.50
10 singlet -39.374591 7.09 57214 174.783 4.38E-01 1.38 5.49E-01 -5.38E-01 1.58

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.46Osc. strength : 2.20E-04

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -12.0255 96a -1.1402 17.04
91a -12.0255 97a -1.0518 4.98
92a -11.9414 96a -1.1402 10.79
92a -11.9414 97a -1.0518 12.91
93a -11.8471 96a -1.1402 22.17
93a -11.8471 97a -1.0518 27.19

2 singlet∆E (eV): 5.48Osc. strength : 1.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
89a -12.7580 95a -1.2024 1.07
90a -12.1998 94a -1.3973 24.14
90a -12.1998 95a -1.2024 19.04
91a -12.0255 94a -1.3973 10.89
91a -12.0255 95a -1.2024 12.86
92a -11.9414 94a -1.3973 9.04
92a -11.9414 95a -1.2024 12.66

3 singlet∆E (eV): 6.06Osc. strength : 4.08E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -13.1766 94a -1.3973 3.98
88a -13.1766 98a -0.5961 8.75
88a -13.1766 99a -0.4741 3.99
89a -12.7580 98a -0.5961 1.05
90a -12.1998 94a -1.3973 11.32
90a -12.1998 95a -1.2024 7.81
90a -12.1998 98a -0.5961 1.02
91a -12.0255 94a -1.3973 14.85
91a -12.0255 95a -1.2024 8.75
92a -11.9414 94a -1.3973 19.05

4 singlet∆E (eV): 6.11Osc. strength : 7.25E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -12.0255 94a -1.3973 1.16
91a -12.0255 96a -1.1402 5.31
91a -12.0255 97a -1.0518 12.24
92a -11.9414 96a -1.1402 15.37
92a -11.9414 97a -1.0518 8.05
93a -11.8471 96a -1.1402 34.01
93a -11.8471 97a -1.0518 19.37

5 singlet∆E (eV): 6.14Osc. strength : 1.28E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
86a -13.7103 94a -1.3973 1.36
86a -13.7103 98a -0.5961 1.61
88a -13.1766 94a -1.3973 14.1
88a -13.1766 98a -0.5961 19.76
88a -13.1766 99a -0.4741 8.71
89a -12.7580 94a -1.3973 6.42
89a -12.7580 98a -0.5961 7.12
89a -12.7580 99a -0.4741 3.12
90a -12.1998 94a -1.3973 3.34
90a -12.1998 95a -1.2024 6.14

6 singlet∆E (eV): 6.61Osc. strength : 3.65E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
88a -13.1766 94a -1.3973 1.49
89a -12.7580 94a -1.3973 36.19
89a -12.7580 95a -1.2024 3.73
89a -12.7580 98a -0.5961 2.37
90a -12.1998 94a -1.3973 7.54
90a -12.1998 95a -1.2024 22.09
91a -12.0255 94a -1.3973 4.31
91a -12.0255 98a -0.5961 1.6
92a -11.9414 94a -1.3973 7.24
92a -11.9414 98a -0.5961 2.92

7 singlet∆E (eV): 6.91Osc. strength : 1.54E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -14.8617 95a -1.2024 1.53
89a -12.7580 95a -1.2024 12.47
89a -12.7580 98a -0.5961 1.2
90a -12.1998 94a -1.3973 22.63
90a -12.1998 95a -1.2024 4.3
91a -12.0255 94a -1.3973 3.53
91a -12.0255 95a -1.2024 14.31
91a -12.0255 97a -1.0518 2.7
92a -11.9414 94a -1.3973 2.17
92a -11.9414 95a -1.2024 16.26

8 singlet∆E (eV): 6.94Osc. strength : 4.34E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
87a -13.3454 94a -1.3973 1.02
87a -13.3454 98a -0.5961 1.42
90a -12.1998 94a -1.3973 3.48
90a -12.1998 95a -1.2024 2.82
91a -12.0255 95a -1.2024 1.93
91a -12.0255 96a -1.1402 9.4
91a -12.0255 97a -1.0518 12.06
92a -11.9414 94a -1.3973 3.89
92a -11.9414 95a -1.2024 2.5
92a -11.9414 96a -1.1402 5.56

9 singlet∆E (eV): 6.98Osc. strength : 3.86E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
91a -12.0255 96a -1.1402 11.42
91a -12.0255 97a -1.0518 11.26
92a -11.9414 96a -1.1402 19.44
92a -11.9414 97a -1.0518 6.78
93a -11.8471 94a -1.3973 1.52
93a -11.8471 96a -1.1402 10.7
93a -11.8471 97a -1.0518 31

10 singlet∆E (eV): 7.09Osc. strength : 4.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
83a -14.8617 94a -1.3973 2.28
83a -14.8617 95a -1.2024 1.02
88a -13.1766 94a -1.3973 1.33
88a -13.1766 95a -1.2024 1.27
89a -12.7580 94a -1.3973 10.47
89a -12.7580 95a -1.2024 22.4
89a -12.7580 97a -1.0518 1.12
89a -12.7580 98a -0.5961 10.89
89a -12.7580 99a -0.4741 4.41
90a -12.1998 94a -1.3973 11.8

Final results

Total Energy -1078.51560016 Eh
Dispersion correction -0.03411735 Eh
Final Single Point Energy -1078.34922333 Eh
Nuclear Repulsion 2453.85853319 Eh

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