/Bare_ion/O-prot/TDDFT_VGFC Crotonylfentanyl

JOB |

Atomic coordinates [Å]

55
/Bare_ion/O-prot/TDDFT_VGFC Crotonylfentanyl_Oprot
O	3.092802	-2.498885	0.035604
N	-2.203812	-1.943118	-0.033314
N	1.784923	-0.718009	0.344839
C	0.583634	-1.617081	0.400305
C	-0.445587	-1.092914	1.393572
C	-0.001100	-1.772106	-1.002719
C	-1.703407	-1.956617	1.321064
C	-1.291559	-2.589273	-0.944602
C	-3.617303	-2.218379	-0.200942
C	-4.478381	-1.062138	0.337700
C	1.578328	0.717925	0.346291
C	2.983491	-1.190377	0.164632
C	-3.913565	0.276522	-0.073580
C	1.418103	1.377166	-0.862142
C	1.527214	1.396598	1.555227
C	4.167564	-0.336493	0.103802
C	-3.892263	0.657106	-1.414100
C	-3.337245	1.126957	0.864694
C	1.191051	2.747653	-0.857581
C	1.305327	2.766315	1.549151
C	1.133432	3.439569	0.344612
C	5.284823	-0.710789	-0.525005
C	-3.290036	1.843494	-1.808642
C	-2.729124	2.315786	0.476723
C	-2.696706	2.674246	-0.863737
C	6.511759	0.127029	-0.628373
H	0.949834	-2.583623	0.747540
H	-0.032088	-1.099094	2.406226
H	-0.735728	-0.073059	1.137680
H	-0.249725	-0.785854	-1.401601
H	0.730960	-2.248533	-1.661613
H	-1.491014	-2.983400	1.673201
H	-2.451871	-1.537220	1.993022
H	-1.737837	-2.620863	-1.940197
H	-1.066445	-3.632380	-0.652672
H	-3.797898	-2.319383	-1.273922
H	-3.930685	-3.165714	0.267072
H	-5.497091	-1.187918	-0.039724
H	-4.547281	-1.110302	1.427353
H	1.468299	0.827335	-1.794385
H	1.655001	0.858561	2.487320
H	4.081854	0.643029	0.555445
H	-4.351649	0.015733	-2.160567
H	-3.363137	0.856735	1.916470
H	1.057025	3.271493	-1.796426
H	1.263323	3.307167	2.487205
H	0.954467	4.508493	0.344864
H	5.328494	-1.672607	-1.036905
H	-3.290541	2.126002	-2.856036
H	-2.287895	2.965855	1.225146
H	-2.231561	3.604867	-1.170232
H	6.742366	0.320576	-1.679899
H	7.367572	-0.413146	-0.213219
H	6.400786	1.076790	-0.105649
H	4.019756	-2.767441	0.076968

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	1.319390
O1	H55	0.965959
N2	C7	1.443928
N2	C9	1.449767
N2	C8	1.442279
N3	C12	1.300835
N3	C4	1.501500
N3	C11	1.450721
C4	H27	1.090357
C4	C6	1.527882
C4	C5	1.523360
C5	H28	1.093841
C5	C7	1.527531
C5	H29	1.090764
C6	H31	1.094091
C6	C8	1.528537
C6	H30	1.092527
C7	H32	1.106072
C7	H33	1.089780
C8	H34	1.091500
C8	H35	1.106333
C9	C10	1.538988
C9	H36	1.092750
C9	H37	1.102129
C10	C13	1.510026
C10	H39	1.092891
C10	H38	1.093636
C11	C15	1.387349
C11	C14	1.385850
C12	C16	1.461112
C13	C18	1.391310
C13	C17	1.393661
C14	H40	1.083472
C14	C19	1.389175
C15	C20	1.387586
C15	H41	1.083795
C16	C22	1.335576
C16	H42	1.082031
C17	C23	1.387753
C17	H43	1.086098
C18	C24	1.390556
C18	H44	1.086243
C19	H45	1.083421
C19	C21	1.388285
C20	H46	1.083619
C20	C21	1.390587
C21	H47	1.083802
C22	H48	1.090432
C22	C26	1.489294
C23	C25	1.391055
C23	H49	1.084825
C24	C25	1.387940
C24	H50	1.085085
C25	H51	1.084599
C26	H52	1.093776
C26	H53	1.093873
C26	H54	1.089771

Total SCF energy

	Value	Units
Total Energy	-1078.49103788	Eh
Nuclear Repulsion	2403.70610581	Eh
Electronic Energy	-3482.19714369	Eh
One Electron Energy	-6217.06465469	Eh
Two Electron Energy	2734.86751100	Eh
Potential Energy	-2151.76664141	Eh
Kinetic Energy	1073.27560353	Eh
Virial Ratio	2.00485936

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.94155	3.68246	4.62401
y	-5.50983	4.51452	-0.99531
z	-0.97115	0.99102	0.01987
μ [Debye]			12.02260

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	-39.634377	0.00	0	0.0000
1	singlet	-39.470730	4.45	35916	278.427	5.21E-04	-6.77E-02	9.57E-03	-9.90E-03	6.91E-02
2	singlet	-39.444074	5.18	41767	239.428	9.19E-02	7.83E-01	-2.80E-01	-1.79E-01	8.51E-01
3	singlet	-39.438498	5.33	42990	232.612	1.86E-02	3.67E-01	-8.64E-02	-4.09E-04	3.77E-01
4	singlet	-39.435010	5.42	43756	228.543	2.96E-03	-1.02E-01	4.78E-02	-9.76E-02	1.49E-01
5	singlet	-39.432392	5.50	44330	225.581	6.67E-03	1.48E-01	1.64E-02	-1.65E-01	2.22E-01
6	singlet	-39.428114	5.61	45269	220.903	2.35E-02	-4.00E-01	8.80E-02	5.67E-02	4.13E-01
7	singlet	-39.427611	5.63	45380	220.365	3.20E-01	1.46	-2.82E-01	-2.95E-01	1.52
8	singlet	-39.422563	5.76	46488	215.113	3.84E-01	-1.63	3.43E-02	2.06E-01	1.65
9	singlet	-39.413201	6.02	48542	206.008	1.43E-03	-7.60E-02	6.27E-02	-1.37E-03	9.85E-02
10	singlet	-39.412301	6.04	48740	205.173	1.21E-02	7.09E-02	2.60E-01	-9.61E-02	2.86E-01
11	singlet	-39.405524	6.23	50227	199.097	7.49E-03	-2.03E-01	-8.81E-02	5.55E-03	2.21E-01
12	singlet	-39.403690	6.28	50630	197.514	2.21E-03	-3.22E-02	-1.15E-01	4.23E-03	1.19E-01
13	singlet	-39.398924	6.41	51676	193.516	5.49E-04	-8.72E-03	-5.70E-02	1.28E-02	5.91E-02
14	singlet	-39.394942	6.52	52550	190.298	4.61E-03	1.36E-01	2.80E-02	9.76E-02	1.69E-01
15	singlet	-39.393265	6.56	52918	188.974	6.43E-03	-3.97E-02	-4.07E-02	1.91E-01	2.00E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 4.45Osc. strength : 5.21E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-11.0619	94a	-3.6634	4.55
93a	-10.6583	94a	-3.6634	93.06
93a	-10.6583	98a	-0.5103	1.21

2 singlet∆E (eV): 5.18Osc. strength : 9.19E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-16.1620	94a	-3.6634	1.22
89a	-12.7332	94a	-3.6634	70.07
89a	-12.7332	95a	-1.8586	1.02
89a	-12.7332	96a	-1.6797	2.99
89a	-12.7332	98a	-0.5103	1.09
90a	-12.7086	94a	-3.6634	9.88
90a	-12.7086	95a	-1.8586	3.42
91a	-11.2853	94a	-3.6634	1.09
92a	-11.0619	94a	-3.6634	4.18

3 singlet∆E (eV): 5.33Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	94a	-3.6634	6.58
89a	-12.7332	96a	-1.6797	2.43
90a	-12.7086	94a	-3.6634	13.79
90a	-12.7086	95a	-1.8586	2.67
92a	-11.0619	94a	-3.6634	67.78
93a	-10.6583	94a	-3.6634	3.24

4 singlet∆E (eV): 5.42Osc. strength : 2.96E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-11.2853	96a	-1.6797	1.04
91a	-11.2853	99a	-0.3586	11.91
91a	-11.2853	100a	-0.2356	25.15
92a	-11.0619	99a	-0.3586	29.44
92a	-11.0619	100a	-0.2356	11.27
93a	-10.6583	99a	-0.3586	11.43
93a	-10.6583	100a	-0.2356	3.71

5 singlet∆E (eV): 5.50Osc. strength : 6.67E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	96a	-1.6797	12.28
90a	-12.7086	94a	-3.6634	48.88
90a	-12.7086	95a	-1.8586	14.58
92a	-11.0619	94a	-3.6634	18.78
93a	-10.6583	94a	-3.6634	1.08

6 singlet∆E (eV): 5.61Osc. strength : 2.35E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	96a	-1.6797	3.16
90a	-12.7086	94a	-3.6634	4.09
90a	-12.7086	95a	-1.8586	4.85
91a	-11.2853	94a	-3.6634	80.87

7 singlet∆E (eV): 5.63Osc. strength : 3.20E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-14.4506	94a	-3.6634	1.62
85a	-14.1389	94a	-3.6634	1.1
87a	-13.6534	94a	-3.6634	12.51
88a	-13.5413	94a	-3.6634	11.39
89a	-12.7332	94a	-3.6634	8.19
89a	-12.7332	95a	-1.8586	1.64
89a	-12.7332	96a	-1.6797	9.4
90a	-12.7086	94a	-3.6634	13.9
90a	-12.7086	95a	-1.8586	15.3
90a	-12.7086	96a	-1.6797	3.62

8 singlet∆E (eV): 5.76Osc. strength : 3.84E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-14.5323	94a	-3.6634	1.08
83a	-14.4506	94a	-3.6634	2.06
85a	-14.1389	94a	-3.6634	1.44
87a	-13.6534	94a	-3.6634	29.62
88a	-13.5413	94a	-3.6634	26.95
89a	-12.7332	94a	-3.6634	9.12
89a	-12.7332	95a	-1.8586	5.54
89a	-12.7332	96a	-1.6797	5.27
90a	-12.7086	94a	-3.6634	4.86
90a	-12.7086	95a	-1.8586	5.06

9 singlet∆E (eV): 6.02Osc. strength : 1.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
93a	-10.6583	95a	-1.8586	91.11

10 singlet∆E (eV): 6.04Osc. strength : 1.21E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-11.2853	99a	-0.3586	20.83
91a	-11.2853	100a	-0.2356	4.68
92a	-11.0619	96a	-1.6797	4.64
92a	-11.0619	99a	-0.3586	9.11
92a	-11.0619	100a	-0.2356	20.73
93a	-10.6583	95a	-1.8586	3.67
93a	-10.6583	96a	-1.6797	9.92
93a	-10.6583	99a	-0.3586	7.34
93a	-10.6583	100a	-0.2356	13.81

11 singlet∆E (eV): 6.23Osc. strength : 7.49E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	95a	-1.8586	35.9
89a	-12.7332	96a	-1.6797	3.67
90a	-12.7086	94a	-3.6634	1.81
90a	-12.7086	95a	-1.8586	5.85
90a	-12.7086	96a	-1.6797	28.18
91a	-11.2853	95a	-1.8586	1.07
92a	-11.0619	95a	-1.8586	7.08
92a	-11.0619	96a	-1.6797	1.83
92a	-11.0619	100a	-0.2356	1.22
93a	-10.6583	96a	-1.6797	6.22

12 singlet∆E (eV): 6.28Osc. strength : 2.21E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	95a	-1.8586	3.4
90a	-12.7086	96a	-1.6797	1.85
91a	-11.2853	95a	-1.8586	1.3
91a	-11.2853	99a	-0.3586	4.9
91a	-11.2853	100a	-0.2356	1.65
92a	-11.0619	95a	-1.8586	4.75
92a	-11.0619	99a	-0.3586	3.01
92a	-11.0619	100a	-0.2356	4.36
93a	-10.6583	96a	-1.6797	69.94

13 singlet∆E (eV): 6.41Osc. strength : 5.49E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	95a	-1.8586	3.24
89a	-12.7332	96a	-1.6797	2.66
90a	-12.7086	95a	-1.8586	1.56
90a	-12.7086	96a	-1.6797	3.1
92a	-11.0619	95a	-1.8586	77.82
92a	-11.0619	96a	-1.6797	1.87
93a	-10.6583	96a	-1.6797	2.36

14 singlet∆E (eV): 6.52Osc. strength : 4.61E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-12.7332	95a	-1.8586	2.38
91a	-11.2853	95a	-1.8586	1.19
91a	-11.2853	96a	-1.6797	1.01
92a	-11.0619	95a	-1.8586	1.71
92a	-11.0619	96a	-1.6797	43.62
92a	-11.0619	99a	-0.3586	4.9
92a	-11.0619	100a	-0.2356	2.08
93a	-10.6583	99a	-0.3586	23.53
93a	-10.6583	100a	-0.2356	13.96

15 singlet∆E (eV): 6.56Osc. strength : 6.43E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-12.7086	96a	-1.6797	1.62
91a	-11.2853	95a	-1.8586	68.06
91a	-11.2853	96a	-1.6797	6.44
91a	-11.2853	100a	-0.2356	3.4
92a	-11.0619	96a	-1.6797	1.71
93a	-10.6583	96a	-1.6797	2.04
93a	-10.6583	99a	-0.3586	11.71

Final results


Total Energy	-1078.49103788	Eh
Dispersion correction	-0.03243248	Eh
Final Single Point Energy	-1078.3598234	Eh
Nuclear Repulsion	2403.70610581	Eh

Report data

This HTML file

Title:	/Bare_ion/O-prot/TDDFT_VGFC Crotonylfentanyl_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451670
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C23H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO