/Bare_ion/piperidine-N-prot/TDDFT_VGFC cis_Isofentanyl

JOB |

Atomic coordinates [Å]

54
/Bare_ion/piperidine-N-prot/TDDFT_VGFC cis_Isofentanyl_NProt
O	-0.180487	-0.719843	-1.142981
N	-1.678600	1.259784	-0.337500
N	1.681939	0.046018	-0.108054
C	1.006503	1.179048	0.563387
C	0.583668	2.353490	-0.343768
C	-0.151138	0.736113	1.496699
C	-0.755322	2.175659	-1.069746
C	-1.493312	1.364818	1.134415
C	1.660073	2.757907	-1.344198
C	-3.096056	1.391776	-0.794761
C	3.064230	-0.155477	0.259444
C	1.023745	-0.848599	-0.878867
C	-3.943870	0.265587	-0.269695
C	1.752299	-2.069266	-1.386415
C	4.083355	0.248417	-0.592216
C	3.360262	-0.722664	1.492317
C	-3.700370	-1.041187	-0.690533
C	-4.960423	0.515517	0.645984
C	1.500324	-3.252800	-0.443762
C	5.407164	0.069438	-0.211972
C	4.685222	-0.891974	1.872745
C	-4.464120	-2.085977	-0.191281
C	-5.730302	-0.530741	1.139967
C	5.708918	-0.498345	1.019922
C	-5.479957	-1.831299	0.723993
H	1.796098	1.589506	1.190382
H	0.455797	3.183864	0.359160
H	0.082518	1.003717	2.528334
H	-0.250369	-0.349733	1.466647
H	-1.253647	3.140459	-1.184782
H	-0.614384	1.736004	-2.057843
H	-1.556456	2.420767	1.405569
H	-2.313710	0.834160	1.615109
H	1.826494	1.963680	-2.075154
H	2.604872	2.964991	-0.838565
H	1.364277	3.658585	-1.886982
H	-3.064419	1.393267	-1.886358
H	-3.461818	2.363484	-0.457701
H	1.334516	-2.283982	-2.370972
H	2.820454	-1.891345	-1.492063
H	3.840985	0.688943	-1.552072
H	2.554823	-1.033756	2.149403
H	-2.913461	-1.246980	-1.410898
H	-5.159022	1.532426	0.970717
H	0.429509	-3.425676	-0.319632
H	1.944381	-3.076732	0.538350
H	1.947104	-4.158370	-0.855721
H	6.203991	0.376931	-0.879269
H	4.917086	-1.336971	2.833446
H	-4.273885	-3.099998	-0.523656
H	-6.525597	-0.328301	1.847978
H	6.742750	-0.634222	1.315348
H	-6.080167	-2.648221	1.107867
H	-1.305980	0.316845	-0.603970

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	1.239560
N2	C8	1.487245
N2	C10	1.495223
N2	C7	1.492466
N2	H54	1.048325
N3	C11	1.444432
N3	C4	1.480136
N3	C12	1.351929
C4	C5	1.543060
C4	H26	1.088604
C4	C6	1.551578
C5	H27	1.095436
C5	C9	1.524159
C5	C7	1.533480
C6	C8	1.525762
C6	H28	1.091090
C6	H29	1.090785
C7	H30	1.091971
C7	H31	1.090640
C8	H33	1.088907
C8	H32	1.092035
C9	H35	1.091418
C9	H36	1.092397
C9	H34	1.092149
C10	H37	1.092056
C10	H38	1.091608
C10	C13	1.504255
C11	C15	1.388190
C11	C16	1.388997
C12	C14	1.509445
C13	C18	1.390796
C13	C17	1.394294
C14	H40	1.088013
C14	H39	1.090870
C14	C19	1.533897
C15	C20	1.388917
C15	H41	1.083573
C16	C21	1.388852
C16	H42	1.085022
C17	H43	1.086509
C17	C22	1.387138
C18	H44	1.085816
C18	C23	1.389744
C19	H46	1.092122
C19	H47	1.090587
C19	H45	1.091760
C20	H48	1.083868
C20	C24	1.389603
C21	H49	1.083849
C21	C24	1.389318
C22	C25	1.390867
C22	H50	1.083929
C23	C25	1.388221
C23	H51	1.083861
C24	H52	1.083766
C25	H53	1.083962

Total SCF energy

	Value	Units
Total Energy	-1040.43705098	Eh
Nuclear Repulsion	2275.84530440	Eh
Electronic Energy	-3316.28235538	Eh
One Electron Energy	-5910.35054419	Eh
Two Electron Energy	2594.06818882	Eh
Potential Energy	-2075.81259013	Eh
Kinetic Energy	1035.37553915	Eh
Virial Ratio	2.00488858

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96071	-2.22963	-0.26893
y	3.42403	-2.08889	1.33514
z	-1.02070	1.36346	0.34275
μ [Debye]			3.56975

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	-38.235899	0.00	0	0.0000
1	singlet	-38.035016	5.47	44089	226.818	2.80E-03	1.20E-01	-1.34E-02	-7.92E-02	1.44E-01
2	singlet	-38.034356	5.48	44233	226.076	7.04E-04	-6.84E-02	-2.32E-02	-4.19E-03	7.24E-02
3	singlet	-38.016089	5.98	48243	207.288	5.56E-03	-1.09E-01	9.79E-02	-1.27E-01	1.94E-01
4	singlet	-38.011677	6.10	49211	203.209	1.70E-02	-1.92E-01	-2.75E-01	3.65E-02	3.37E-01
5	singlet	-38.010627	6.13	49441	202.262	1.46E-02	3.02E-01	2.70E-02	7.59E-02	3.12E-01
6	singlet	-37.987003	6.77	54626	183.064	5.22E-01	1.65	6.48E-02	6.33E-01	1.77
7	singlet	-37.981472	6.92	55840	179.085	3.17E-01	1.09	3.99E-01	-7.17E-01	1.36
8	singlet	-37.978682	7.00	56452	177.142	3.78E-01	-3.37E-01	-1.34	-5.32E-01	1.48
9	singlet	-37.977852	7.02	56635	176.572	9.01E-01	-1.90	-6.35E-01	1.09	2.28
10	singlet	-37.974634	7.11	57341	174.398	1.10E-01	-2.98E-01	-7.34E-01	-8.01E-02	7.97E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.47Osc. strength : 2.80E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.2070	91a	-1.4933	46.2
88a	-12.2070	92a	-1.4084	3.71
88a	-12.2070	95a	-0.7400	1.29
89a	-12.1749	92a	-1.4084	2.74
89a	-12.1749	93a	-1.3154	1.62
89a	-12.1749	94a	-1.2074	38.94

2 singlet∆E (eV): 5.48Osc. strength : 7.04E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-12.2690	91a	-1.4933	2.45
87a	-12.2690	92a	-1.4084	7.78
87a	-12.2690	93a	-1.3154	35.04
90a	-12.0972	91a	-1.4933	1.75
90a	-12.0972	92a	-1.4084	33.36
90a	-12.0972	93a	-1.3154	7.38
90a	-12.0972	94a	-1.2074	4.15
90a	-12.0972	95a	-0.7400	2.61

3 singlet∆E (eV): 5.98Osc. strength : 5.56E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-13.2402	91a	-1.4933	5.34
85a	-13.2402	92a	-1.4084	12.39
85a	-13.2402	93a	-1.3154	1.43
85a	-13.2402	95a	-0.7400	47.74
85a	-13.2402	96a	-0.4215	3.52
86a	-12.9552	95a	-0.7400	2.97
90a	-12.0972	91a	-1.4933	1.72
90a	-12.0972	92a	-1.4084	3.1
90a	-12.0972	95a	-0.7400	12.22

4 singlet∆E (eV): 6.10Osc. strength : 1.70E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.2070	92a	-1.4084	2.35
88a	-12.2070	93a	-1.3154	1.29
88a	-12.2070	94a	-1.2074	30.51
89a	-12.1749	91a	-1.4933	54.84
89a	-12.1749	92a	-1.4084	4.29
89a	-12.1749	93a	-1.3154	1.09
89a	-12.1749	95a	-0.7400	1.1

5 singlet∆E (eV): 6.13Osc. strength : 1.46E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-12.2690	91a	-1.4933	1.34
87a	-12.2690	92a	-1.4084	26.45
87a	-12.2690	93a	-1.3154	5.56
87a	-12.2690	94a	-1.2074	3.2
87a	-12.2690	95a	-0.7400	2.07
90a	-12.0972	91a	-1.4933	2.8
90a	-12.0972	92a	-1.4084	9.48
90a	-12.0972	93a	-1.3154	42.26

6 singlet∆E (eV): 6.77Osc. strength : 5.22E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.9552	91a	-1.4933	6.56
86a	-12.9552	92a	-1.4084	23.22
86a	-12.9552	93a	-1.3154	2.71
86a	-12.9552	95a	-0.7400	8.88
87a	-12.2690	92a	-1.4084	4.48
87a	-12.2690	93a	-1.3154	16.42
87a	-12.2690	94a	-1.2074	2.25
88a	-12.2070	91a	-1.4933	1.38
89a	-12.1749	94a	-1.2074	1.6
90a	-12.0972	91a	-1.4933	3.46

7 singlet∆E (eV): 6.92Osc. strength : 3.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.9552	93a	-1.3154	15.72
86a	-12.9552	95a	-0.7400	1.85
87a	-12.2690	91a	-1.4933	3.47
87a	-12.2690	92a	-1.4084	26.07
87a	-12.2690	93a	-1.3154	4.36
88a	-12.2070	94a	-1.2074	1.09
90a	-12.0972	92a	-1.4084	6.35
90a	-12.0972	93a	-1.3154	29.04
90a	-12.0972	94a	-1.2074	1.81

8 singlet∆E (eV): 7.00Osc. strength : 3.78E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
87a	-12.2690	93a	-1.3154	3.52
88a	-12.2070	92a	-1.4084	2.76
88a	-12.2070	93a	-1.3154	2.39
88a	-12.2070	94a	-1.2074	50.09
89a	-12.1749	91a	-1.4933	28.08
89a	-12.1749	92a	-1.4084	2.01
90a	-12.0972	92a	-1.4084	2.27

9 singlet∆E (eV): 7.02Osc. strength : 9.01E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.9552	92a	-1.4084	2.35
86a	-12.9552	93a	-1.3154	8.71
86a	-12.9552	95a	-0.7400	1.27
87a	-12.2690	93a	-1.3154	1.13
88a	-12.2070	91a	-1.4933	31.67
88a	-12.2070	92a	-1.4084	2.57
89a	-12.1749	92a	-1.4084	2.07
89a	-12.1749	93a	-1.3154	2.74
89a	-12.1749	94a	-1.2074	37.39

10 singlet∆E (eV): 7.11Osc. strength : 1.10E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-13.2402	93a	-1.3154	1.12
86a	-12.9552	93a	-1.3154	28.57
86a	-12.9552	95a	-0.7400	14.23
87a	-12.2690	92a	-1.4084	5.93
87a	-12.2690	93a	-1.3154	4.93
88a	-12.2070	91a	-1.4933	5.17
88a	-12.2070	94a	-1.2074	1.97
89a	-12.1749	91a	-1.4933	1.64
89a	-12.1749	94a	-1.2074	6.77
90a	-12.0972	92a	-1.4084	1.3

Final results


Total Energy	-1040.43705098	Eh
Dispersion correction	-0.03181676	Eh
Final Single Point Energy	-1040.26798507	Eh
Nuclear Repulsion	2275.8453044	Eh

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/TDDFT_VGFC cis_Isofentanyl_NProt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451639
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C22H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO