/Bare_ion/Amide-N-prot/TDDFT_VGFC betaOH_thiofentanyl

JOB |

Atomic coordinates [Å]

52
/Bare_ion/Amide-N-prot/TDDFT_VGFC betaOH_thiofentanyl_AmideNprot
S	4.012946	1.407528	-0.665798
O	1.283661	0.329662	0.813221
O	-3.354465	-1.559021	1.817176
N	0.154157	-1.098888	-1.253262
N	-1.976237	-0.478151	0.286494
C	-2.368948	-1.498997	-0.772584
C	-1.518324	-2.751151	-0.563760
C	-2.121409	-0.939070	-2.166388
C	-0.074560	-2.527215	-1.060496
C	-0.631365	-0.611352	-2.383499
C	1.550764	-0.704747	-1.304727
C	2.144457	-0.559055	0.090989
C	-2.501484	0.883508	0.082629
C	-2.367251	-0.919571	1.693096
C	3.560167	-0.081280	0.066379
C	-1.407560	-0.494918	2.754790
C	-1.594635	1.913718	-0.093568
C	-3.869599	1.097917	0.082755
C	4.647650	-0.712024	0.594000
C	-0.375351	-1.606869	2.980992
C	-2.078573	3.197907	-0.292428
C	-4.336946	2.386461	-0.117869
C	-3.444876	3.432702	-0.307557
C	5.854000	0.010015	0.401571
C	5.652955	1.178098	-0.263372
H	-3.422099	-1.714410	-0.612171
H	-1.991411	-3.564256	-1.112633
H	-1.532490	-3.054080	0.483555
H	-2.740669	-0.064187	-2.356281
H	-2.454697	-1.708350	-2.863330
H	0.107805	-3.077034	-1.994004
H	0.635774	-2.908942	-0.328476
H	-0.490538	0.467404	-2.450870
H	-0.279538	-1.044513	-3.329342
H	2.163223	-1.403118	-1.888803
H	1.609999	0.266329	-1.799465
H	2.146989	-1.534404	0.593121
H	-1.986050	-0.322102	3.660496
H	-0.913680	0.431738	2.464097
H	-0.529346	1.713154	-0.068395
H	-4.561809	0.281201	0.241557
H	1.799364	0.731674	1.514259
H	4.587587	-1.665236	1.101889
H	0.326493	-1.299433	3.753420
H	0.198700	-1.807006	2.075667
H	-0.860397	-2.526561	3.304866
H	-1.383767	4.014822	-0.433593
H	-5.402438	2.572196	-0.122317
H	-3.817961	4.436198	-0.462927
H	6.822273	-0.322044	0.745545
H	6.384708	1.921721	-0.535696
H	-0.937600	-0.431652	0.179951

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
S1	C15	1.719779
S1	C25	1.704176
O2	C12	1.432622
O2	H42	0.958654
O3	C14	1.182744
N4	C10	1.460196
N4	C11	1.452070
N4	C9	1.459311
N5	H52	1.045122
N5	C14	1.525212
N5	C6	1.522496
N5	C13	1.473622
C6	C8	1.522328
C6	H26	1.086859
C6	C7	1.528090
C7	H27	1.089134
C7	H28	1.090337
C7	C9	1.543162
C8	C10	1.541028
C8	H30	1.090230
C8	H29	1.088560
C9	H31	1.098633
C9	H32	1.089102
C10	H33	1.089993
C10	H34	1.098194
C11	H36	1.091450
C11	C12	1.523719
C11	H35	1.097257
C12	C15	1.494359
C12	H37	1.097018
C13	C17	1.383746
C13	C18	1.384814
C14	C16	1.492827
C15	C19	1.363393
C16	H38	1.088494
C16	H39	1.089546
C16	C20	1.533968
C17	C21	1.386680
C17	H40	1.084297
C18	C22	1.385283
C18	H41	1.082311
C19	H43	1.081745
C19	C24	1.419031
C20	H44	1.088001
C20	H45	1.090506
C20	H46	1.089035
C21	H47	1.081681
C21	C23	1.386413
C22	C23	1.387945
C22	H48	1.081569
C23	H49	1.081821
C24	H50	1.079877
C24	C25	1.359039
C25	H51	1.078238

Total SCF energy

	Value	Units
Total Energy	-1436.40067688	Eh
Nuclear Repulsion	2520.27974380	Eh
Electronic Energy	-3956.68042068	Eh
One Electron Energy	-6947.56502603	Eh
Two Electron Energy	2990.88460535	Eh
Potential Energy	-2867.40157402	Eh
Kinetic Energy	1431.00089714	Eh
Virial Ratio	2.00377343

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.27521	5.37468	-0.90053
y	-10.96068	10.67792	-0.28276
z	-0.17220	0.22577	0.05358
μ [Debye]			2.40302

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	-52.787501	0.00	0	0.0000
1	singlet	-52.603175	5.02	40455	247.193	6.93E-03	-6.01E-02	2.29E-01	-1.51E-02	2.37E-01
2	singlet	-52.586697	5.46	44071	226.909	3.73E-03	1.66E-01	-1.18E-03	1.15E-02	1.67E-01
3	singlet	-52.579632	5.66	45622	219.196	1.58E-01	-9.06E-01	-5.32E-01	2.04E-01	1.07
4	singlet	-52.569111	5.94	47931	208.636	1.08E-01	-8.09E-01	2.17E-01	-2.07E-01	8.63E-01
5	singlet	-52.568690	5.95	48023	208.235	2.85E-02	2.63E-01	-2.42E-01	2.59E-01	4.42E-01
6	singlet	-52.565287	6.05	48770	205.046	4.83E-02	1.92E-01	-5.19E-01	1.36E-01	5.71E-01
7	singlet	-52.548764	6.50	52396	190.855	2.88E-04	-2.73E-02	1.74E-02	2.74E-02	4.25E-02
8	singlet	-52.543992	6.63	53444	187.115	1.06E-03	4.83E-02	-3.52E-02	-5.48E-02	8.11E-02
9	singlet	-52.543275	6.65	53601	186.565	3.17E-01	8.24E-01	-1.10	2.37E-01	1.39
10	singlet	-52.540595	6.72	54189	184.540	1.76E-03	-6.63E-02	-6.01E-02	5.18E-02	1.03E-01

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.02Osc. strength : 6.93E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
73a	-16.5467	96a	-2.7156	1.26
87a	-14.7662	96a	-2.7156	1.39
89a	-14.2885	96a	-2.7156	49.37
89a	-14.2885	98a	-1.4571	10.4
92a	-12.8323	96a	-2.7156	17.72
92a	-12.8323	98a	-1.4571	1.02
93a	-12.1720	96a	-2.7156	11.31

2 singlet∆E (eV): 5.46Osc. strength : 3.73E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
91a	-12.8630	96a	-2.7156	39.15
91a	-12.8630	97a	-1.8840	2.05
91a	-12.8630	98a	-1.4571	17.45
92a	-12.8323	97a	-1.8840	36.67
92a	-12.8323	98a	-1.4571	1.86

3 singlet∆E (eV): 5.66Osc. strength : 1.58E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-11.8500	99a	-1.2146	5.12
95a	-11.4587	99a	-1.2146	87.16

4 singlet∆E (eV): 5.94Osc. strength : 1.08E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
92a	-12.8323	96a	-2.7156	2.78
93a	-12.1720	96a	-2.7156	12.63
94a	-11.8500	99a	-1.2146	65.82
95a	-11.4587	96a	-2.7156	1.43
95a	-11.4587	99a	-1.2146	4.16
95a	-11.4587	107a	0.9020	4.65

5 singlet∆E (eV): 5.95Osc. strength : 2.85E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-14.2885	96a	-2.7156	2.15
91a	-12.8630	97a	-1.8840	1.12
92a	-12.8323	96a	-2.7156	10.88
93a	-12.1720	96a	-2.7156	57.6
94a	-11.8500	99a	-1.2146	14.36
95a	-11.4587	96a	-2.7156	5.75
95a	-11.4587	99a	-1.2146	1.71
95a	-11.4587	107a	0.9020	1.11

6 singlet∆E (eV): 6.05Osc. strength : 4.83E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
89a	-14.2885	96a	-2.7156	13.68
91a	-12.8630	97a	-1.8840	20.44
91a	-12.8630	98a	-1.4571	1.33
92a	-12.8323	96a	-2.7156	39.25
92a	-12.8323	97a	-1.8840	2.67
92a	-12.8323	98a	-1.4571	11
93a	-12.1720	96a	-2.7156	6.15

7 singlet∆E (eV): 6.50Osc. strength : 2.88E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-11.8500	101a	0.0107	10.92
94a	-11.8500	102a	0.1361	17.23
94a	-11.8500	103a	0.4102	7.62
94a	-11.8500	105a	0.6406	14.5
94a	-11.8500	106a	0.8068	1.29
95a	-11.4587	101a	0.0107	8.69
95a	-11.4587	102a	0.1361	12.88
95a	-11.4587	103a	0.4102	5.89
95a	-11.4587	105a	0.6406	10.25

8 singlet∆E (eV): 6.63Osc. strength : 1.06E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
94a	-11.8500	101a	0.0107	7.89
94a	-11.8500	102a	0.1361	12.84
94a	-11.8500	103a	0.4102	4.99
94a	-11.8500	105a	0.6406	10.79
95a	-11.4587	101a	0.0107	12.35
95a	-11.4587	102a	0.1361	17.26
95a	-11.4587	103a	0.4102	6.61
95a	-11.4587	105a	0.6406	13.17
95a	-11.4587	106a	0.8068	1.3

9 singlet∆E (eV): 6.65Osc. strength : 3.17E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
74a	-16.4898	96a	-2.7156	1.29
89a	-14.2885	96a	-2.7156	1.77
91a	-12.8630	96a	-2.7156	35.02
91a	-12.8630	97a	-1.8840	27.94
91a	-12.8630	98a	-1.4571	1.45
92a	-12.8323	96a	-2.7156	8.48
92a	-12.8323	97a	-1.8840	12.42
92a	-12.8323	98a	-1.4571	7.27

10 singlet∆E (eV): 6.72Osc. strength : 1.76E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
90a	-13.7173	96a	-2.7156	1.96
93a	-12.1720	96a	-2.7156	7.77
95a	-11.4587	96a	-2.7156	85.16

Final results


Total Energy	-1436.40067688	Eh
Dispersion correction	-0.03383668	Eh
Final Single Point Energy	-1436.25018897	Eh
Nuclear Repulsion	2520.2797438	Eh

Report data

This HTML file

Title:	/Bare_ion/Amide-N-prot/TDDFT_VGFC betaOH_thiofentanyl_AmideNprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451607
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C20H27N2O2S
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO