/Bare_ion/piperidine-N-prot/TDDFT_VGFC Crotonylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/piperidine-N-prot/TDDFT_VGFC Crotonylfentanyl_NProt
O	-0.402101	0.648527	1.058176
N	-1.547828	-1.672595	1.211925
N	1.537661	-0.401893	0.502749
C	1.268452	-1.684283	1.186855
C	0.545827	-1.573893	2.545507
C	0.549579	-2.697000	0.293713
C	-0.898195	-2.079190	2.490937
C	-0.913686	-2.347571	0.033285
C	-3.027866	-1.845882	1.260604
C	-3.732485	-1.412554	-0.020745
C	2.723568	-0.410491	-0.314229
C	0.726618	0.689447	0.542785
C	-3.456405	0.022349	-0.409794
C	3.975770	-0.358644	0.285382
C	2.606206	-0.494522	-1.694969
C	1.251349	1.950955	-0.021957
C	-3.836078	1.068794	0.428308
C	-2.831080	0.322080	-1.616229
C	5.116434	-0.389514	-0.504802
C	3.750164	-0.518109	-2.483268
C	5.004375	-0.468502	-1.888625
C	0.459752	3.020478	-0.085457
C	-3.597594	2.386447	0.066429
C	-2.589058	1.640759	-1.982594
C	-2.974692	2.675253	-1.142168
C	0.872088	4.353396	-0.610814
H	2.263715	-2.084764	1.376387
H	1.077662	-2.193656	3.269748
H	0.576577	-0.551346	2.914470
H	1.064841	-2.792813	-0.663516
H	0.617531	-3.671926	0.783652
H	-0.954876	-3.167688	2.556852
H	-1.487274	-1.659888	3.306291
H	-1.015191	-1.655675	-0.802022
H	-1.487660	-3.247750	-0.191217
H	-3.224583	-2.898877	1.478706
H	-3.375453	-1.250757	2.106274
H	-3.471864	-2.079864	-0.844863
H	-4.802675	-1.553314	0.156062
H	4.052743	-0.278936	1.364670
H	1.620742	-0.521164	-2.148176
H	2.277646	1.990182	-0.362193
H	-4.344007	0.857870	1.364970
H	-2.555779	-0.481255	-2.293954
H	6.094465	-0.342789	-0.040056
H	3.660666	-0.576171	-3.561876
H	5.896693	-0.488624	-2.503426
H	-0.561939	2.913367	0.267642
H	-3.910977	3.190621	0.722617
H	-2.113505	1.858628	-2.932367
H	-2.800797	3.705788	-1.431431
H	0.227921	4.643937	-1.446407
H	1.909558	4.359700	-0.947224
H	0.746303	5.117650	0.161845
H	-1.289806	-0.648955	1.111490

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.241495
N2	H55	1.060425
N2	C9	1.490943
N2	C7	1.491045
N2	C8	1.498973
N3	C12	1.360300
N3	C11	1.440105
N3	C4	1.478174
C4	C6	1.529731
C4	H27	1.089429
C4	C5	1.542825
C5	H28	1.091549
C5	H29	1.087512
C5	C7	1.530850
C6	H31	1.093224
C6	H30	1.091312
C6	C8	1.526783
C7	H33	1.089785
C7	H32	1.091964
C8	H35	1.090949
C8	H34	1.089386
C9	H37	1.090939
C9	H36	1.093190
C9	C10	1.525161
C10	H39	1.093792
C10	H38	1.091969
C10	C13	1.512126
C11	C14	1.389328
C11	C15	1.388264
C12	C16	1.478404
C13	C17	1.393418
C13	C18	1.391530
C14	H40	1.084961
C14	C19	1.387969
C15	H41	1.085010
C15	C20	1.389464
C16	H42	1.081936
C16	C22	1.332118
C17	C23	1.387098
C17	H43	1.086194
C18	C24	1.389861
C18	H44	1.086485
C19	C21	1.390598
C19	H45	1.083843
C20	C21	1.388923
C20	H46	1.083871
C21	H47	1.083797
C22	C26	1.490869
C22	H48	1.086280
C23	H49	1.084199
C23	C25	1.390008
C24	H50	1.084291
C24	C25	1.387518
C25	H51	1.084396
C26	H52	1.094340
C26	H53	1.090667
C26	H54	1.094033

Total SCF energy

	Value	Units
Total Energy	-1078.52332832	Eh
Nuclear Repulsion	2446.76419984	Eh
Electronic Energy	-3525.28752816	Eh
One Electron Energy	-6302.71521397	Eh
Two Electron Energy	2777.42768581	Eh
Potential Energy	-2151.83172146	Eh
Kinetic Energy	1073.30839314	Eh
Virial Ratio	2.00485875

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.98709	4.71434	-0.27274
y	-3.29339	1.50426	-1.78912
z	2.62660	-1.77260	0.85399
μ [Debye]			5.08655

Frontier orbitals

All Homo/Lumo range:

TDHF / TDDFT

Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	Transition dipole moment
Root	Spin	Total energy (au)	∆E (eV)	∆E (cm-1)	nm	osc. strength	x	y	z	Total
GS	Singlet	-39.635564	0.00	0	0.0000
1	singlet	-39.438104	5.37	43337	230.751	3.76E-02	3.49E-01	-4.03E-01	-3.86E-02	5.34E-01
2	singlet	-39.435632	5.44	43880	227.898	1.40E-03	3.17E-02	-9.77E-02	3.91E-03	1.02E-01
3	singlet	-39.433888	5.49	44263	225.926	6.00E-04	1.54E-02	-5.91E-02	-2.68E-02	6.67E-02
4	singlet	-39.424678	5.74	46284	216.060	3.51E-01	9.22E-01	-1.28	-1.98E-02	1.58
5	singlet	-39.415897	5.98	48211	207.423	3.53E-02	3.77E-01	2.91E-01	-1.20E-01	4.91E-01
6	singlet	-39.411901	6.09	49088	203.717	4.45E-02	-4.04E-02	5.42E-01	-5.81E-02	5.46E-01
7	singlet	-39.405318	6.27	50533	197.893	6.35E-02	5.91E-01	-2.40E-01	-7.98E-02	6.43E-01
8	singlet	-39.393450	6.59	53138	188.193	6.25E-02	6.85E-02	6.18E-01	2.45E-02	6.22E-01
9	singlet	-39.389239	6.70	54062	184.976	1.86E-01	5.10E-01	2.96E-01	-8.88E-01	1.06
10	singlet	-39.387015	6.76	54550	183.320	1.50E-01	-5.68E-01	6.86E-01	3.34E-01	9.52E-01
11	singlet	-39.383909	6.85	55232	181.058	4.27E-02	-2.66E-01	-1.03E-01	4.16E-01	5.04E-01
12	singlet	-39.381579	6.91	55743	179.397	1.95E-01	9.72E-01	7.92E-02	4.49E-01	1.07
13	singlet	-39.378450	7.00	56430	177.213	3.57E-01	4.04E-01	-9.80E-01	-9.79E-01	1.44
14	singlet	-39.376372	7.05	56886	175.792	6.75E-01	-4.86E-01	-1.66	9.40E-01	1.97
15	singlet	-39.374575	7.10	57280	174.582	6.26E-02	-4.46E-01	3.98E-01	-3.98E-02	5.99E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.37Osc. strength : 3.76E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	21.09
87a	-13.2097	96a	-1.1704	1.81
87a	-13.2097	97a	-1.1287	1.42
87a	-13.2097	98a	-0.9945	2.1
88a	-12.9091	94a	-2.0532	9.21
89a	-12.5403	94a	-2.0532	1.85
89a	-12.5403	96a	-1.1704	1.12
90a	-12.2038	94a	-2.0532	1.52
90a	-12.2038	95a	-1.2758	11.87
91a	-11.9982	94a	-2.0532	3.31

2 singlet∆E (eV): 5.44Osc. strength : 1.40E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-11.9982	94a	-2.0532	1.99
91a	-11.9982	96a	-1.1704	22.1
91a	-11.9982	97a	-1.1287	7.2
91a	-11.9982	98a	-0.9945	10.46
92a	-11.9188	96a	-1.1704	1.47
92a	-11.9188	97a	-1.1287	7.64
93a	-11.8133	94a	-2.0532	1.57
93a	-11.8133	97a	-1.1287	21.77
93a	-11.8133	98a	-0.9945	20.65

3 singlet∆E (eV): 5.49Osc. strength : 6.00E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	27.26
88a	-12.9091	94a	-2.0532	10.09
89a	-12.5403	96a	-1.1704	2.58
89a	-12.5403	97a	-1.1287	1.54
89a	-12.5403	98a	-0.9945	1.05
90a	-12.2038	94a	-2.0532	3.95
90a	-12.2038	95a	-1.2758	19.91
92a	-11.9188	95a	-1.2758	3.6
92a	-11.9188	96a	-1.1704	8.29
92a	-11.9188	97a	-1.1287	3.36

4 singlet∆E (eV): 5.74Osc. strength : 3.51E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	2.31
88a	-12.9091	94a	-2.0532	2.44
89a	-12.5403	94a	-2.0532	32.15
90a	-12.2038	95a	-1.2758	3.21
92a	-11.9188	94a	-2.0532	21.08
92a	-11.9188	95a	-1.2758	7.59
92a	-11.9188	97a	-1.1287	1.03
93a	-11.8133	94a	-2.0532	17.92
93a	-11.8133	96a	-1.1704	2.26

5 singlet∆E (eV): 5.98Osc. strength : 3.53E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.9091	94a	-2.0532	10.76
89a	-12.5403	94a	-2.0532	9.06
90a	-12.2038	94a	-2.0532	19.84
90a	-12.2038	96a	-1.1704	4.97
90a	-12.2038	97a	-1.1287	1.58
91a	-11.9982	95a	-1.2758	1.09
92a	-11.9188	94a	-2.0532	11.44
92a	-11.9188	95a	-1.2758	14.45
92a	-11.9188	97a	-1.1287	1.09
92a	-11.9188	98a	-0.9945	1.28

6 singlet∆E (eV): 6.09Osc. strength : 4.45E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.5403	94a	-2.0532	2.58
90a	-12.2038	94a	-2.0532	3.43
90a	-12.2038	97a	-1.1287	1.12
91a	-11.9982	94a	-2.0532	1.81
91a	-11.9982	97a	-1.1287	20.1
91a	-11.9982	98a	-0.9945	13.36
92a	-11.9188	94a	-2.0532	1.21
92a	-11.9188	95a	-1.2758	1.83
92a	-11.9188	96a	-1.1704	4.88
92a	-11.9188	98a	-0.9945	2.83

7 singlet∆E (eV): 6.27Osc. strength : 6.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	3.65
88a	-12.9091	94a	-2.0532	30.1
89a	-12.5403	94a	-2.0532	2.66
89a	-12.5403	95a	-1.2758	4.25
90a	-12.2038	95a	-1.2758	5.74
90a	-12.2038	96a	-1.1704	7.56
90a	-12.2038	97a	-1.1287	3.51
90a	-12.2038	98a	-0.9945	2.53
91a	-11.9982	97a	-1.1287	1.83
92a	-11.9188	94a	-2.0532	11.85

8 singlet∆E (eV): 6.59Osc. strength : 6.25E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-14.8489	94a	-2.0532	3.49
87a	-13.2097	94a	-2.0532	1.71
88a	-12.9091	95a	-1.2758	1.66
89a	-12.5403	94a	-2.0532	9.88
90a	-12.2038	94a	-2.0532	12.81
91a	-11.9982	96a	-1.1704	1.68
91a	-11.9982	97a	-1.1287	4.31
92a	-11.9188	94a	-2.0532	2.92
92a	-11.9188	95a	-1.2758	4.09
93a	-11.8133	94a	-2.0532	43.42

9 singlet∆E (eV): 6.70Osc. strength : 1.86E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	4.57
87a	-13.2097	95a	-1.2758	1.29
88a	-12.9091	94a	-2.0532	7.65
88a	-12.9091	95a	-1.2758	10.97
89a	-12.5403	94a	-2.0532	2.5
89a	-12.5403	95a	-1.2758	3.53
90a	-12.2038	94a	-2.0532	10.78
90a	-12.2038	96a	-1.1704	3.81
90a	-12.2038	97a	-1.1287	2.07
92a	-11.9188	94a	-2.0532	9.86

10 singlet∆E (eV): 6.76Osc. strength : 1.50E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	4.6
90a	-12.2038	94a	-2.0532	2.58
90a	-12.2038	95a	-1.2758	2.68
91a	-11.9982	94a	-2.0532	69.32
91a	-11.9982	96a	-1.1704	2.6
91a	-11.9982	97a	-1.1287	2.99
92a	-11.9188	97a	-1.1287	1.62
93a	-11.8133	96a	-1.1704	3.56
93a	-11.8133	97a	-1.1287	4.76

11 singlet∆E (eV): 6.85Osc. strength : 4.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-14.8489	94a	-2.0532	1.69
87a	-13.2097	94a	-2.0532	9.9
88a	-12.9091	94a	-2.0532	6.72
88a	-12.9091	96a	-1.1704	1.31
89a	-12.5403	94a	-2.0532	25.16
90a	-12.2038	94a	-2.0532	14.18
91a	-11.9982	94a	-2.0532	3.03
91a	-11.9982	97a	-1.1287	1.07
92a	-11.9188	94a	-2.0532	6.77
92a	-11.9188	95a	-1.2758	4.1

12 singlet∆E (eV): 6.91Osc. strength : 1.95E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-13.2097	94a	-2.0532	2.94
88a	-12.9091	94a	-2.0532	5.37
88a	-12.9091	95a	-1.2758	1.62
88a	-12.9091	96a	-1.1704	2.48
88a	-12.9091	97a	-1.1287	1.43
88a	-12.9091	98a	-0.9945	1.54
89a	-12.5403	94a	-2.0532	1.61
89a	-12.5403	95a	-1.2758	5.74
90a	-12.2038	95a	-1.2758	28.24
91a	-11.9982	94a	-2.0532	5.83

13 singlet∆E (eV): 7.00Osc. strength : 3.57E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-12.2038	95a	-1.2758	1.83
91a	-11.9982	94a	-2.0532	6.43
91a	-11.9982	96a	-1.1704	13.89
91a	-11.9982	98a	-0.9945	35.32
92a	-11.9188	98a	-0.9945	8.62
93a	-11.8133	96a	-1.1704	2.51
93a	-11.8133	97a	-1.1287	20.19
93a	-11.8133	98a	-0.9945	2.14

14 singlet∆E (eV): 7.05Osc. strength : 6.75E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.5403	94a	-2.0532	2.56
90a	-12.2038	94a	-2.0532	2.34
90a	-12.2038	98a	-0.9945	1.02
91a	-11.9982	96a	-1.1704	6.27
91a	-11.9982	97a	-1.1287	27.1
91a	-11.9982	98a	-0.9945	5.35
92a	-11.9188	96a	-1.1704	4.36
92a	-11.9188	97a	-1.1287	1.52
92a	-11.9188	98a	-0.9945	1.72
93a	-11.8133	94a	-2.0532	2.97

15 singlet∆E (eV): 7.10Osc. strength : 6.26E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.9200	95a	-1.2758	1.59
87a	-13.2097	94a	-2.0532	3.79
87a	-13.2097	95a	-1.2758	3.69
88a	-12.9091	94a	-2.0532	6.75
88a	-12.9091	95a	-1.2758	19.6
89a	-12.5403	95a	-1.2758	11.01
90a	-12.2038	94a	-2.0532	19.26
90a	-12.2038	95a	-1.2758	4.92
90a	-12.2038	96a	-1.1704	4.26
90a	-12.2038	97a	-1.1287	3.01

Final results


Total Energy	-1078.52332832	Eh
Dispersion correction	-0.03393604	Eh
Final Single Point Energy	-1078.35980535	Eh
Nuclear Repulsion	2446.76419984	Eh

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/TDDFT_VGFC Crotonylfentanyl_NProt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451640
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C23H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO