/Bare_ion/piperidine-N-prot/TDDFT_VGFC AcetylFentanyl

JOB |

Atomic coordinates [Å]

51
/Bare_ion/piperidine-N-prot/TDDFT_VGFC AcetylFentanyl_NProt
O	0.706684	-0.869743	0.924765
N	1.438890	1.635251	0.986364
N	-1.434884	-0.172737	0.658415
C	-1.308064	1.133810	1.339987
C	-0.399097	1.155390	2.586126
C	-0.914680	2.269454	0.395116
C	0.918738	1.898921	2.355825
C	0.538658	2.206941	-0.063777
C	2.862349	2.043659	0.829644
C	3.442795	1.704383	-0.539534
C	-2.716040	-0.398777	0.044623
C	-0.445561	-1.092283	0.545123
C	3.272944	0.252702	-0.920715
C	-3.803669	-0.753849	0.830609
C	-2.864791	-0.232091	-1.323902
C	-0.778682	-2.427440	-0.058943
C	2.506024	-0.103688	-2.024304
C	3.864927	-0.754885	-0.164939
C	-5.041684	-0.948086	0.240562
C	-4.105022	-0.432389	-1.911508
C	-5.192771	-0.788684	-1.129873
C	2.318212	-1.437420	-2.357465
C	3.678659	-2.086765	-0.493269
C	2.899392	-2.431872	-1.587683
H	-2.322129	1.342355	1.674579
H	-0.208264	0.146400	2.939878
H	-0.927621	1.675935	3.384104
H	-1.098864	3.207991	0.921041
H	-1.561152	2.278503	-0.482066
H	0.805237	2.978257	2.463535
H	1.676234	1.569939	3.064260
H	0.650079	1.569156	-0.938433
H	0.903179	3.201996	-0.317273
H	3.412106	1.523540	1.613596
H	2.921414	3.115335	1.028224
H	3.007491	2.344964	-1.307584
H	4.502130	1.965474	-0.496642
H	-3.674736	-0.888515	1.897849
H	-2.007707	0.042145	-1.927771
H	-0.779024	-2.345871	-1.146468
H	0.003256	-3.122952	0.230721
H	-1.754825	-2.796137	0.246989
H	2.070692	0.669511	-2.648714
H	4.488225	-0.500915	0.685602
H	-5.888981	-1.230839	0.851065
H	-4.220505	-0.308185	-2.980094
H	-6.160358	-0.944001	-1.588288
H	1.730807	-1.697393	-3.229020
H	4.148556	-2.858023	0.102775
H	2.760051	-3.472957	-1.848334
H	1.353986	0.588529	0.885100

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	1.233418
N2	C8	1.496677
N2	C7	1.488457
N2	C9	1.489159
N2	H51	1.055031
N3	C11	1.438470
N3	C4	1.479084
N3	C12	1.355419
C4	H25	1.088012
C4	C5	1.542579
C4	C6	1.528797
C5	H27	1.089529
C5	H26	1.086102
C5	C7	1.530544
C6	C8	1.525347
C6	H28	1.091500
C6	H29	1.089705
C7	H31	1.088076
C7	H30	1.090619
C8	H33	1.089619
C8	H32	1.088213
C9	C10	1.525344
C9	H35	1.091518
C9	H34	1.089650
C10	H36	1.090749
C10	H37	1.091879
C10	C13	1.510472
C11	C15	1.386640
C11	C14	1.388088
C12	C16	1.502834
C13	C17	1.390356
C13	C18	1.391716
C14	C19	1.385123
C14	H38	1.083402
C15	H39	1.083723
C15	C20	1.386929
C16	H40	1.090580
C16	H41	1.085850
C16	H42	1.087376
C17	H43	1.085006
C17	C22	1.387484
C18	C23	1.384341
C18	H44	1.084629
C19	H45	1.081931
C19	C21	1.387922
C20	C21	1.386037
C20	H46	1.081961
C21	H47	1.081893
C22	H48	1.082700
C22	C24	1.385377
C23	H49	1.082086
C23	C24	1.387119
C24	H50	1.082226

Total SCF energy

	Value	Units
Total Energy	-1001.11825982	Eh
Nuclear Repulsion	2177.80811605	Eh
Electronic Energy	-3178.92637587	Eh
One Electron Energy	-5663.07660840	Eh
Two Electron Energy	2484.15023252	Eh
Potential Energy	-1997.56975194	Eh
Kinetic Energy	996.45149212	Eh
Virial Ratio	2.00468339

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.60301	-3.70068	-0.09767
y	7.55149	-5.74611	1.80538
z	2.91104	-1.98160	0.92943
μ [Debye]			5.16728

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	-36.790940	0.00	0	0.0000
1	singlet	-36.589770	5.47	44151	226.495	3.92E-04	1.00E-02	5.29E-02	5.25E-03	5.41E-02
2	singlet	-36.588462	5.51	44439	225.032	3.97E-04	6.27E-03	-1.45E-02	5.19E-02	5.43E-02
3	singlet	-36.571642	5.97	48130	207.773	1.27E-02	-2.91E-01	-4.59E-02	-7.66E-03	2.94E-01
4	singlet	-36.566277	6.11	49308	202.810	1.67E-02	2.43E-01	-2.27E-01	-2.80E-02	3.34E-01
5	singlet	-36.565949	6.12	49379	202.515	3.32E-02	4.58E-01	9.36E-02	4.53E-02	4.70E-01
6	singlet	-36.545815	6.67	53799	185.881	2.94E-01	1.32	-7.41E-02	2.24E-01	1.34
7	singlet	-36.535674	6.95	56024	178.497	1.43E-01	-9.12E-01	9.22E-02	3.71E-02	9.18E-01
8	singlet	-36.534332	6.98	56319	177.563	5.31E-01	-3.72E-01	1.71	-1.46E-01	1.76
9	singlet	-36.533371	7.01	56530	176.900	5.77E-01	4.23E-01	3.16E-01	1.75	1.83
10	singlet	-36.528331	7.15	57636	173.505	6.12E-01	-1.76	-3.76E-01	-4.88E-01	1.87
11	singlet	-36.524794	7.24	58412	171.200	9.79E-02	-3.12E-01	-6.74E-01	-7.21E-03	7.42E-01
12	singlet	-36.518655	7.41	59759	167.340	7.42E-02	7.63E-02	1.48E-01	-6.17E-01	6.39E-01
13	singlet	-36.510784	7.62	61487	162.638	1.56E-02	7.76E-02	2.57E-01	1.06E-01	2.89E-01
14	singlet	-36.507122	7.72	62291	160.540	2.23E-03	5.73E-02	-1.58E-02	-9.09E-02	1.08E-01
15	singlet	-36.504402	7.80	62887	159.016	1.74E-02	-2.35E-01	1.78E-01	6.12E-02	3.02E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.47Osc. strength : 3.92E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-12.0146	89a	-1.1651	38.58
85a	-12.0146	90a	-1.0581	5.74
86a	-11.8765	89a	-1.1651	9.3
86a	-11.8765	90a	-1.0581	41.24

2 singlet∆E (eV): 5.51Osc. strength : 3.97E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-13.2611	88a	-1.3156	2.09
82a	-12.9693	88a	-1.3156	1.09
83a	-12.3544	87a	-1.5225	44.28
83a	-12.3544	88a	-1.3156	1.26
83a	-12.3544	92a	-0.5920	1.83
84a	-12.1583	87a	-1.5225	1.7
84a	-12.1583	88a	-1.3156	43.65

3 singlet∆E (eV): 5.97Osc. strength : 1.27E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-13.2611	87a	-1.5225	10.41
81a	-13.2611	90a	-1.0581	1.03
81a	-13.2611	91a	-0.6608	14.7
81a	-13.2611	92a	-0.5920	25.81
82a	-12.9693	87a	-1.5225	3.91
82a	-12.9693	91a	-0.6608	4.11
82a	-12.9693	92a	-0.5920	6.88
83a	-12.3544	88a	-1.3156	2.49
84a	-12.1583	87a	-1.5225	16.46
84a	-12.1583	91a	-0.6608	1.9

4 singlet∆E (eV): 6.11Osc. strength : 1.67E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-12.3544	88a	-1.3156	3.79
84a	-12.1583	87a	-1.5225	8.27
85a	-12.0146	89a	-1.1651	6.68
85a	-12.0146	90a	-1.0581	26.46
86a	-11.8765	89a	-1.1651	42.33
86a	-11.8765	90a	-1.0581	5.83

5 singlet∆E (eV): 6.12Osc. strength : 3.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-13.2611	87a	-1.5225	3.94
81a	-13.2611	91a	-0.6608	1.68
81a	-13.2611	92a	-0.5920	2.7
82a	-12.9693	87a	-1.5225	2.61
82a	-12.9693	91a	-0.6608	1.32
82a	-12.9693	92a	-0.5920	2.25
83a	-12.3544	87a	-1.5225	1.01
83a	-12.3544	88a	-1.3156	20.34
84a	-12.1583	87a	-1.5225	40.31
84a	-12.1583	91a	-0.6608	1.08

6 singlet∆E (eV): 6.67Osc. strength : 2.94E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-14.9983	87a	-1.5225	1.26
81a	-13.2611	87a	-1.5225	4.02
82a	-12.9693	87a	-1.5225	43.94
82a	-12.9693	91a	-0.6608	1.07
82a	-12.9693	92a	-0.5920	1.04
83a	-12.3544	87a	-1.5225	1.84
83a	-12.3544	88a	-1.3156	27
84a	-12.1583	87a	-1.5225	7.2
84a	-12.1583	91a	-0.6608	1.72
84a	-12.1583	92a	-0.5920	2.38

7 singlet∆E (eV): 6.95Osc. strength : 1.43E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-12.3544	87a	-1.5225	15.49
83a	-12.3544	88a	-1.3156	2.95
84a	-12.1583	87a	-1.5225	1.88
84a	-12.1583	88a	-1.3156	17.62
85a	-12.0146	89a	-1.1651	22.69
85a	-12.0146	90a	-1.0581	5.95
86a	-11.8765	89a	-1.1651	2.87
86a	-11.8765	90a	-1.0581	22.09

8 singlet∆E (eV): 6.98Osc. strength : 5.31E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
83a	-12.3544	87a	-1.5225	3.38
84a	-12.1583	88a	-1.3156	3.93
85a	-12.0146	89a	-1.1651	1.54
85a	-12.0146	90a	-1.0581	50.16
86a	-11.8765	89a	-1.1651	32.28

9 singlet∆E (eV): 7.01Osc. strength : 5.77E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-12.9693	88a	-1.3156	2.58
83a	-12.3544	87a	-1.5225	19.24
83a	-12.3544	88a	-1.3156	1.64
84a	-12.1583	88a	-1.3156	23.37
85a	-12.0146	89a	-1.1651	23.07
86a	-11.8765	87a	-1.5225	1.26
86a	-11.8765	90a	-1.0581	21.16

10 singlet∆E (eV): 7.15Osc. strength : 6.12E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-14.9983	87a	-1.5225	3.09
81a	-13.2611	87a	-1.5225	6.72
82a	-12.9693	87a	-1.5225	28.59
82a	-12.9693	88a	-1.3156	2.67
82a	-12.9693	91a	-0.6608	2.92
82a	-12.9693	92a	-0.5920	5.29
83a	-12.3544	87a	-1.5225	1.99
83a	-12.3544	88a	-1.3156	22.83
84a	-12.1583	87a	-1.5225	12.65
84a	-12.1583	88a	-1.3156	1.04

11 singlet∆E (eV): 7.24Osc. strength : 9.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
81a	-13.2611	92a	-0.5920	1.62
82a	-12.9693	87a	-1.5225	1.35
82a	-12.9693	88a	-1.3156	3.09
82a	-12.9693	91a	-0.6608	10.99
82a	-12.9693	92a	-0.5920	12.92
83a	-12.3544	88a	-1.3156	14.12
84a	-12.1583	87a	-1.5225	4.26
84a	-12.1583	89a	-1.1651	1.07
84a	-12.1583	90a	-1.0581	2.14
84a	-12.1583	91a	-0.6608	12.81

12 singlet∆E (eV): 7.41Osc. strength : 7.42E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-14.9983	88a	-1.3156	11.09
81a	-13.2611	88a	-1.3156	6.33
82a	-12.9693	87a	-1.5225	2.09
82a	-12.9693	88a	-1.3156	63.43
83a	-12.3544	87a	-1.5225	5.77
84a	-12.1583	91a	-0.6608	1.07
84a	-12.1583	92a	-0.5920	2.2

13 singlet∆E (eV): 7.62Osc. strength : 1.56E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
82a	-12.9693	92a	-0.5920	1.06
86a	-11.8765	87a	-1.5225	40.86
86a	-11.8765	91a	-0.6608	29.26
86a	-11.8765	92a	-0.5920	15.72
86a	-11.8765	93a	-0.0608	2.67

14 singlet∆E (eV): 7.72Osc. strength : 2.23E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-12.0146	87a	-1.5225	40.76
85a	-12.0146	91a	-0.6608	31.8
85a	-12.0146	92a	-0.5920	13.36
85a	-12.0146	93a	-0.0608	5.01

15 singlet∆E (eV): 7.80Osc. strength : 1.74E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
78a	-14.9983	87a	-1.5225	1.31
81a	-13.2611	87a	-1.5225	1.62
81a	-13.2611	91a	-0.6608	3.52
81a	-13.2611	92a	-0.5920	1.83
82a	-12.9693	91a	-0.6608	11.04
82a	-12.9693	92a	-0.5920	2.95
83a	-12.3544	92a	-0.5920	1.59
84a	-12.1583	89a	-1.1651	3.92
84a	-12.1583	90a	-1.0581	3.17
84a	-12.1583	92a	-0.5920	10.55

Warning: Σc²_i < 50 %

Final results


Total Energy	-1001.11825982	Eh
Dispersion correction	-0.03173087	Eh
Final Single Point Energy	-1000.94882145	Eh
Nuclear Repulsion	2177.80811605	Eh

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/TDDFT_VGFC AcetylFentanyl_NProt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451635
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H27N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO