/Bare_ion/Amide-N-prot/TDDFT_VGFC AcetylFentanyl

JOB |

Atomic coordinates [Å]

51
/Bare_ion/Amide-N-prot/TDDFT_VGFC AcetylFentanyl_AmideNprot
C	0.026583	2.500194	-1.177861
C	1.320157	2.667239	-0.360227
C	1.261675	1.872450	0.934750
C	0.070150	2.341881	1.767492
C	-1.171802	2.566804	0.885611
H	2.189810	2.395205	-0.955814
H	1.459755	3.708628	-0.069309
H	-0.316155	3.478708	-1.539687
H	0.211408	1.882896	-2.058087
H	-0.142112	1.632996	2.568090
H	0.357531	3.268161	2.263292
H	-2.056216	2.200915	1.401272
H	2.187712	1.947978	1.498457
N	-1.019293	1.850776	-0.381501
N	1.068050	0.397101	0.621178
C	2.003514	-0.167962	-0.364658
C	3.361887	-0.172605	-0.097172
C	1.484927	-0.702431	-1.530147
C	4.220186	-0.715612	-1.039737
H	3.748841	0.230567	0.829694
C	2.354677	-1.243180	-2.464144
H	0.414932	-0.702452	-1.701254
C	3.719561	-1.246537	-2.220166
H	5.284389	-0.726329	-0.847071
H	1.963261	-1.662798	-3.381043
H	4.396854	-1.669213	-2.950102
C	1.121528	-0.478014	1.876483
C	0.240929	-1.665694	1.785587
H	-0.799719	-1.339526	1.704174
H	0.463035	-2.235629	0.882851
O	1.838347	-0.139581	2.752353
H	-1.330766	3.638227	0.699074
C	-2.258009	1.765685	-1.151488
H	-1.996617	1.365031	-2.132877
C	-3.343080	0.903713	-0.519147
C	-2.969709	-0.532612	-0.240727
C	-3.384305	-1.145600	0.938316
C	-3.147890	-2.494957	1.167151
C	-2.473363	-3.253328	0.223096
C	-2.040698	-2.652146	-0.950726
C	-2.290033	-1.307094	-1.179332
H	-4.194401	0.916587	-1.205083
H	-3.711243	1.363240	0.399282
H	-3.927658	-0.566590	1.676578
H	-3.500403	-2.954237	2.081946
H	-2.297292	-4.307450	0.393323
H	-1.528959	-3.239856	-1.702875
H	-1.988732	-0.867645	-2.123851
H	-2.664778	2.771271	-1.330704
H	0.108660	0.387779	0.208564
H	0.370738	-2.285891	2.666369

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N14	1.466216
C1	H8	1.098124
C1	H9	1.090878
C1	C2	1.539403
C2	H7	1.090235
C2	H6	1.088587
C2	C3	1.520551
C3	C4	1.527598
C3	N15	1.520682
C3	H13	1.086745
C4	H11	1.089220
C4	C5	1.539724
C4	H10	1.090197
C5	N14	1.463396
C5	H32	1.099096
C5	H12	1.087184
N14	C33	1.461006
N15	H50	1.044398
N15	C16	1.471823
N15	C27	1.531168
C16	C17	1.384467
C16	C18	1.383096
C17	H20	1.082295
C17	C19	1.385627
C18	C21	1.386083
C18	H22	1.083590
C19	H24	1.081556
C19	C23	1.387775
C21	C23	1.386523
C21	H25	1.081661
C23	H26	1.081752
C27	C28	1.481317
C27	O31	1.181319
C28	H30	1.090454
C28	H51	1.085021
C28	H29	1.093600
C33	C35	1.523230
C33	H34	1.091776
C33	H49	1.099446
C35	H42	1.093353
C35	H43	1.090972
C35	C36	1.509951
C36	C41	1.393830
C36	C37	1.392044
C37	C38	1.388892
C37	H44	1.084212
C38	H45	1.082614
C38	C39	1.386129
C39	H46	1.082197
C39	C40	1.387976
C40	H47	1.083055
C40	C41	1.386937
C41	H48	1.084442

Total SCF energy

	Value	Units
Total Energy	-1001.07871205	Eh
Nuclear Repulsion	2207.73209555	Eh
Electronic Energy	-3208.81080760	Eh
One Electron Energy	-5721.40621760	Eh
Two Electron Energy	2512.59541000	Eh
Potential Energy	-1997.49454903	Eh
Kinetic Energy	996.41583698	Eh
Virial Ratio	2.00467965

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.81947	7.47976	0.66029
y	8.10731	-7.46359	0.64372
z	-2.51431	2.18801	-0.32630
μ [Debye]			2.48633

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	-36.789486	0.00	0	0.0000
1	singlet	-36.601664	5.11	41222	242.590	9.04E-03	-1.40E-01	1.03E-01	2.04E-01	2.68E-01
2	singlet	-36.589741	5.44	43839	228.110	2.36E-03	-8.13E-02	6.16E-02	8.55E-02	1.33E-01
3	singlet	-36.588170	5.48	44184	226.330	2.93E-03	1.44E-01	2.08E-02	2.27E-02	1.47E-01
4	singlet	-36.568441	6.01	48514	206.130	1.55E-03	2.24E-02	6.59E-02	7.56E-02	1.02E-01
5	singlet	-36.566350	6.07	48973	204.198	2.10E-02	-1.76E-01	1.20E-01	3.09E-01	3.76E-01
6	singlet	-36.565004	6.11	49268	202.974	1.10E-02	-1.45E-01	2.29E-01	4.87E-03	2.71E-01
7	singlet	-36.555748	6.36	51299	194.936	1.80E-02	-3.15E-01	1.18E-01	4.96E-02	3.40E-01
8	singlet	-36.550452	6.50	52462	190.617	5.11E-02	-3.02E-01	4.24E-01	-2.22E-01	5.66E-01
9	singlet	-36.543167	6.70	54061	184.979	3.76E-01	1.25	-2.10E-01	-8.13E-01	1.51
10	singlet	-36.540652	6.77	54613	183.110	1.08E-01	-6.74E-01	-1.96E-01	-4.01E-01	8.09E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.11Osc. strength : 9.04E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
72a	-15.9342	87a	-2.7985	1.32
78a	-14.8716	87a	-2.7985	2.23
79a	-14.6375	87a	-2.7985	4.96
79a	-14.6375	89a	-1.6619	1.12
80a	-14.5598	87a	-2.7985	21.91
80a	-14.5598	89a	-1.6619	4.77
80a	-14.5598	90a	-1.3658	1.05
81a	-14.4420	87a	-2.7985	19.57
81a	-14.4420	89a	-1.6619	4.3
83a	-13.0142	87a	-2.7985	17

2 singlet∆E (eV): 5.44Osc. strength : 2.36E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-12.4205	91a	-1.2177	4.89
85a	-12.2648	89a	-1.6619	4.55
85a	-12.2648	90a	-1.3658	3.5
85a	-12.2648	91a	-1.2177	25.88
86a	-11.9882	87a	-2.7985	3.73
86a	-11.9882	89a	-1.6619	2.97
86a	-11.9882	90a	-1.3658	46.85
86a	-11.9882	91a	-1.2177	3.07

3 singlet∆E (eV): 5.48Osc. strength : 2.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-13.0560	87a	-2.7985	35.76
82a	-13.0560	88a	-2.0659	6.04
82a	-13.0560	89a	-1.6619	13.62
83a	-13.0142	87a	-2.7985	2.03
83a	-13.0142	88a	-2.0659	33.23
83a	-13.0142	89a	-1.6619	3.74
84a	-12.4205	88a	-2.0659	1.45

4 singlet∆E (eV): 6.01Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-14.4420	87a	-2.7985	1.2
84a	-12.4205	87a	-2.7985	16.16
84a	-12.4205	90a	-1.3658	1.11
85a	-12.2648	87a	-2.7985	14.29
85a	-12.2648	89a	-1.6619	1.71
85a	-12.2648	90a	-1.3658	10.29
86a	-11.9882	87a	-2.7985	30.78
86a	-11.9882	89a	-1.6619	4.61
86a	-11.9882	91a	-1.2177	13.51

5 singlet∆E (eV): 6.07Osc. strength : 2.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-14.5598	87a	-2.7985	2.9
81a	-14.4420	87a	-2.7985	2.57
82a	-13.0560	87a	-2.7985	2.54
82a	-13.0560	88a	-2.0659	20.68
82a	-13.0560	89a	-1.6619	2.27
83a	-13.0142	87a	-2.7985	46.09
83a	-13.0142	88a	-2.0659	5.36
83a	-13.0142	89a	-1.6619	8.24
84a	-12.4205	87a	-2.7985	1.04
84a	-12.4205	89a	-1.6619	1.51

6 singlet∆E (eV): 6.11Osc. strength : 1.10E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-14.5598	87a	-2.7985	1.29
81a	-14.4420	87a	-2.7985	1.49
84a	-12.4205	87a	-2.7985	26.25
84a	-12.4205	90a	-1.3658	3.66
85a	-12.2648	90a	-1.3658	18.07
85a	-12.2648	91a	-1.2177	3.11
86a	-11.9882	87a	-2.7985	6.53
86a	-11.9882	89a	-1.6619	3.22
86a	-11.9882	90a	-1.3658	2.7
86a	-11.9882	91a	-1.2177	25.45

7 singlet∆E (eV): 6.36Osc. strength : 1.80E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-13.0142	87a	-2.7985	1.17
84a	-12.4205	87a	-2.7985	19.52
85a	-12.2648	87a	-2.7985	15.78
85a	-12.2648	91a	-1.2177	2.86
86a	-11.9882	87a	-2.7985	52.2
86a	-11.9882	90a	-1.3658	2.05

8 singlet∆E (eV): 6.50Osc. strength : 5.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
84a	-12.4205	87a	-2.7985	20.24
85a	-12.2648	87a	-2.7985	60.21
85a	-12.2648	89a	-1.6619	1.89
86a	-11.9882	91a	-1.2177	10.13

9 singlet∆E (eV): 6.70Osc. strength : 3.76E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-13.0560	87a	-2.7985	29.98
82a	-13.0560	88a	-2.0659	28.15
83a	-13.0142	87a	-2.7985	16.44
83a	-13.0142	88a	-2.0659	8.7
83a	-13.0142	89a	-1.6619	5.36
84a	-12.4205	88a	-2.0659	1.49

10 singlet∆E (eV): 6.77Osc. strength : 1.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-14.5598	87a	-2.7985	1.92
81a	-14.4420	87a	-2.7985	1.81
82a	-13.0560	87a	-2.7985	20.47
82a	-13.0560	88a	-2.0659	17.97
83a	-13.0142	87a	-2.7985	9.71
83a	-13.0142	88a	-2.0659	26.12
83a	-13.0142	89a	-1.6619	1.16
84a	-12.4205	88a	-2.0659	1.99
85a	-12.2648	91a	-1.2177	5.54
86a	-11.9882	90a	-1.3658	4.06

Final results


Total Energy	-1001.07871205	Eh
Dispersion correction	-0.0337506	Eh
Final Single Point Energy	-1000.92464048	Eh
Nuclear Repulsion	2207.73209555	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC AcetylFentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451605
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H27N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO