/Bare_ion/piperidine-N-prot/TDDFT_VGFC Fentanyl

JOB |

Atomic coordinates [Å]

54
/Bare_ion/piperidine-N-prot/TDDFT_VGFC Fentanyl_NProt
O	-0.464605	0.631580	-0.424908
N	-1.636749	-1.732306	-0.487087
N	1.606311	-0.219065	-0.100964
C	1.153463	-1.602998	0.132066
C	0.091375	-1.735101	1.252396
C	0.713254	-2.346394	-1.136454
C	-1.195871	-2.396016	0.770990
C	-0.703937	-2.041699	-1.622767
C	-3.057014	-1.989343	-0.863976
C	-4.052798	-1.414567	0.142445
C	3.032650	-0.019947	-0.098680
C	0.753297	0.807947	-0.342487
C	-3.756422	0.028102	0.480728
C	1.347206	2.192158	-0.500216
C	3.706575	0.097931	1.110732
C	3.728745	0.017730	-1.299143
C	0.283337	3.280587	-0.518411
C	-3.281817	0.379468	1.740872
C	-3.916631	1.024528	-0.480981
C	5.085039	0.261489	1.116317
C	5.108005	0.185798	-1.290131
C	5.785534	0.307260	-0.083726
C	-2.970536	1.701553	2.037657
C	-3.606485	2.343941	-0.188226
C	-3.131243	2.684837	1.072525
H	2.057135	-2.106923	0.470707
H	-0.146286	-0.752322	1.659625
H	0.491200	-2.334533	2.071866
H	0.793504	-3.415225	-0.922207
H	1.414953	-2.145283	-1.947440
H	-1.075029	-3.460822	0.561472
H	-1.983165	-2.281278	1.511612
H	-0.732180	-1.170235	-2.275470
H	-1.111573	-2.897502	-2.163077
H	-3.193581	-1.520605	-1.840272
H	-3.177412	-3.068780	-0.980852
H	-4.076811	-2.019088	1.051243
H	-5.043130	-1.507474	-0.311113
H	1.931169	2.202328	-1.425671
H	2.072291	2.356719	0.300794
H	3.148558	0.070068	2.040892
H	3.190608	-0.074307	-2.236697
H	-0.282792	3.288707	0.413834
H	-0.425937	3.124267	-1.331739
H	0.754567	4.256244	-0.648160
H	-3.179639	-0.380528	2.510561
H	-4.303543	0.770620	-1.463922
H	5.612406	0.358475	2.058250
H	5.652756	0.220404	-2.226514
H	6.861385	0.438103	-0.077737
H	-2.616118	1.963260	3.028472
H	-3.744932	3.110729	-0.941993
H	-2.898100	3.717989	1.303594
H	-1.487812	-0.709767	-0.332060

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	1.233363
N2	H54	1.044893
N2	C7	1.489175
N2	C9	1.491733
N2	C8	1.501876
N3	C11	1.440172
N3	C4	1.474668
N3	C12	1.356731
C4	H26	1.088688
C4	C5	1.549394
C4	C6	1.534785
C5	H27	1.090033
C5	H28	1.091197
C5	C7	1.524980
C6	H30	1.091112
C6	H29	1.093042
C6	C8	1.528977
C7	H32	1.086976
C7	H31	1.091931
C8	H34	1.091101
C8	H33	1.089159
C9	H35	1.091568
C9	H36	1.092401
C9	C10	1.528017
C10	H38	1.093208
C10	H37	1.091758
C10	C13	1.511148
C11	C15	1.389513
C11	C16	1.388193
C12	C14	1.514479
C13	C18	1.391643
C13	C19	1.394065
C14	H39	1.094341
C14	C17	1.522112
C14	H40	1.092907
C15	C20	1.388145
C15	H41	1.085061
C16	H42	1.084928
C16	C21	1.389491
C17	H43	1.090710
C17	H45	1.091237
C17	H44	1.090416
C18	C23	1.390283
C18	H46	1.086488
C19	C24	1.386631
C19	H47	1.086436
C20	H48	1.083863
C20	C22	1.390285
C21	H49	1.083865
C21	C22	1.388961
C22	H50	1.083795
C23	H51	1.084351
C23	C25	1.387139
C24	H52	1.084111
C24	C25	1.389805
C25	H53	1.084044

Total SCF energy

	Value	Units
Total Energy	-1040.43612495	Eh
Nuclear Repulsion	2315.96869471	Eh
Electronic Energy	-3356.40481967	Eh
One Electron Energy	-5990.99857500	Eh
Two Electron Energy	2634.59375533	Eh
Potential Energy	-2075.81392361	Eh
Kinetic Energy	1035.37779866	Eh
Virial Ratio	2.00488549

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.16467	4.99414	-0.17053
y	-3.72292	1.64010	-2.08282
z	-2.01910	1.55960	-0.45950
μ [Debye]			5.43871

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	-38.235865	0.00	0	0.0000
1	singlet	-38.035274	5.46	44025	227.148	1.41E-04	-3.12E-03	-3.16E-02	6.64E-03	3.24E-02
2	singlet	-38.033937	5.49	44318	225.644	4.77E-04	-4.33E-02	5.98E-03	4.03E-02	5.95E-02
3	singlet	-38.014971	6.01	48480	206.271	6.86E-03	-2.01E-01	0.00	-7.83E-02	2.15E-01
4	singlet	-38.011386	6.11	49267	202.976	6.78E-03	-1.29E-02	-2.12E-01	1.37E-02	2.12E-01
5	singlet	-38.010073	6.14	49555	201.797	2.07E-02	-3.64E-01	3.76E-02	-5.52E-02	3.70E-01
6	singlet	-37.990396	6.68	53874	185.620	2.48E-01	1.22	-1.47E-01	5.01E-02	1.23
7	singlet	-37.980132	6.96	56127	178.170	2.81E-01	-3.82E-01	1.22	-9.72E-02	1.28
8	singlet	-37.979494	6.98	56267	177.727	3.00E-01	1.78E-01	1.31	1.57E-02	1.32

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.46Osc. strength : 1.41E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.0829	93a	-1.1344	5.61
88a	-12.0829	94a	-1.0622	1.48
89a	-11.9726	93a	-1.1344	22.23
89a	-11.9726	94a	-1.0622	15.21
90a	-11.8546	93a	-1.1344	21.05
90a	-11.8546	94a	-1.0622	29.74

2 singlet∆E (eV): 5.49Osc. strength : 4.77E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-13.1556	92a	-1.2236	1.33
87a	-12.2209	91a	-1.3684	37.9
87a	-12.2209	92a	-1.2236	7.34
88a	-12.0829	91a	-1.3684	6.95
88a	-12.0829	92a	-1.2236	32.78
89a	-11.9726	91a	-1.3684	1.2
89a	-11.9726	92a	-1.2236	6.06

3 singlet∆E (eV): 6.01Osc. strength : 6.86E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-13.1556	91a	-1.3684	8.4
85a	-13.1556	95a	-0.6088	20.16
85a	-13.1556	96a	-0.4508	31.26
86a	-12.7577	91a	-1.3684	1.55
86a	-12.7577	95a	-0.6088	2.71
86a	-12.7577	96a	-0.4508	4.14
87a	-12.2209	92a	-1.2236	2.05
88a	-12.0829	91a	-1.3684	9.27
88a	-12.0829	92a	-1.2236	1.24
88a	-12.0829	95a	-0.6088	1.75

4 singlet∆E (eV): 6.11Osc. strength : 6.78E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
88a	-12.0829	93a	-1.1344	1.58
88a	-12.0829	94a	-1.0622	4.5
89a	-11.9726	93a	-1.1344	16.87
89a	-11.9726	94a	-1.0622	17.65
90a	-11.8546	93a	-1.1344	35.58
90a	-11.8546	94a	-1.0622	19.37

5 singlet∆E (eV): 6.14Osc. strength : 2.07E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
85a	-13.1556	91a	-1.3684	3.46
85a	-13.1556	95a	-0.6088	2.17
85a	-13.1556	96a	-0.4508	3.73
86a	-12.7577	96a	-0.4508	1.38
87a	-12.2209	91a	-1.3684	6.11
87a	-12.2209	92a	-1.2236	26.52
88a	-12.0829	91a	-1.3684	33.09
88a	-12.0829	92a	-1.2236	5.9
88a	-12.0829	95a	-0.6088	1.45
88a	-12.0829	96a	-0.4508	1.26

6 singlet∆E (eV): 6.68Osc. strength : 2.48E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
80a	-14.8957	91a	-1.3684	1.55
85a	-13.1556	91a	-1.3684	1.36
86a	-12.7577	91a	-1.3684	54.46
86a	-12.7577	92a	-1.2236	3.62
86a	-12.7577	95a	-0.6088	1.27
86a	-12.7577	96a	-0.4508	1.77
87a	-12.2209	91a	-1.3684	3.53
87a	-12.2209	92a	-1.2236	15.46
88a	-12.0829	91a	-1.3684	4.75
89a	-11.9726	91a	-1.3684	3.16

7 singlet∆E (eV): 6.96Osc. strength : 2.81E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.7577	92a	-1.2236	1.56
87a	-12.2209	91a	-1.3684	6.87
88a	-12.0829	92a	-1.2236	7.2
88a	-12.0829	94a	-1.0622	6.11
89a	-11.9726	92a	-1.2236	1.01
89a	-11.9726	94a	-1.0622	38.24
90a	-11.8546	93a	-1.1344	29.51

8 singlet∆E (eV): 6.98Osc. strength : 3.00E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
86a	-12.7577	92a	-1.2236	1.35
87a	-12.2209	91a	-1.3684	8.33
87a	-12.2209	92a	-1.2236	4.18
88a	-12.0829	91a	-1.3684	1.43
88a	-12.0829	92a	-1.2236	8.87
88a	-12.0829	93a	-1.1344	4.38
89a	-11.9726	91a	-1.3684	2.26
89a	-11.9726	92a	-1.2236	1.47
89a	-11.9726	93a	-1.1344	25.09
89a	-11.9726	94a	-1.0622	5.4

Final results


Total Energy	-1040.43612495	Eh
Dispersion correction	-0.0333707	Eh
Final Single Point Energy	-1040.26890488	Eh
Nuclear Repulsion	2315.96869471	Eh

Report data

This HTML file

Title:	/Bare_ion/piperidine-N-prot/TDDFT_VGFC Fentanyl_NProt
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451642
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C22H29N2O
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO