/Bare_ion/O-prot/TDDFT_VGFC Sufentanil

JOB |

Atomic coordinates [Å]

58
/Bare_ion/O-prot/TDDFT_VGFC Sufentanil_Oprot
S	-3.060059	0.750137	-0.457549
O	2.634583	-2.853858	0.011670
O	3.496162	-0.990083	-1.392533
N	-1.618375	-1.783510	0.447243
N	2.016541	0.242753	-0.144517
C	1.159486	-0.935017	0.322310
C	0.176797	-0.457274	1.406851
C	0.370231	-1.438935	-0.895967
C	-0.936439	-1.467705	1.676086
C	-0.733227	-2.411406	-0.504100
C	2.028584	-2.016113	0.979535
C	-2.917226	-2.417927	0.586228
C	1.617206	1.579193	0.253781
C	3.021522	0.135509	-0.987749
C	-3.869745	-1.972830	-0.521790
C	3.751799	1.314992	-1.549134
C	0.670636	2.265374	-0.491524
C	2.173596	2.135893	1.391695
C	-4.229569	-0.517713	-0.473482
C	3.438364	-3.892017	0.564155
C	5.066015	1.547381	-0.795603
C	0.279944	3.530636	-0.086278
C	1.778138	3.404376	1.789898
C	-5.485510	0.007581	-0.473291
C	0.832323	4.099794	1.052924
C	-5.510183	1.429461	-0.464347
C	-4.264038	1.964561	-0.463822
H	0.713981	-0.231913	2.331294
H	-0.311433	0.457207	1.082486
H	-0.102181	-0.574236	-1.364496
H	1.028677	-1.899672	-1.630936
H	-0.554654	-2.369235	2.187155
H	-1.642876	-0.999805	2.361613
H	-1.291819	-2.674132	-1.402067
H	-0.305939	-3.352456	-0.114293
H	1.398615	-2.632235	1.621858
H	2.792549	-1.545476	1.609812
H	-2.837041	-3.514524	0.592063
H	-3.338231	-2.125072	1.549109
H	-3.438751	-2.220690	-1.496097
H	-4.793750	-2.548552	-0.447327
H	3.964356	1.064526	-2.588509
H	3.134542	2.206853	-1.527985
H	0.239425	1.814288	-1.376231
H	2.905412	1.580497	1.965000
H	3.838074	-4.463105	-0.268629
H	2.823058	-4.540014	1.190113
H	4.256523	-3.476011	1.156633
H	4.883580	1.835080	0.239553
H	5.617613	2.353786	-1.274010
H	5.690390	0.655235	-0.809239
H	-0.457746	4.072205	-0.663155
H	2.210008	3.846763	2.677558
H	-6.374295	-0.608500	-0.486764
H	0.524401	5.088442	1.366061
H	-6.415710	2.018467	-0.455930
H	-3.990747	3.007449	-0.445447
H	3.162824	-1.819673	-0.917144

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	C19	1.724950
S1	C27	1.710097
O2	C20	1.424457
O2	C11	1.416268
O3	C14	1.286892
O3	H58	1.012585
N4	C9	1.440425
N4	C12	1.452176
N4	C10	1.443189
N5	C13	1.450580
N5	C14	1.316255
N5	C6	1.529579
C6	C11	1.534941
C6	C8	1.536573
C6	C7	1.539528
C7	H29	1.086212
C7	C9	1.527335
C7	H28	1.092680
C8	C10	1.522130
C8	H30	1.091053
C8	H31	1.089040
C9	H33	1.089922
C9	H32	1.104404
C10	H34	1.089676
C10	H35	1.104581
C11	H37	1.096536
C11	H36	1.090434
C12	H39	1.090940
C12	H38	1.099540
C12	C15	1.527451
C13	C17	1.386477
C13	C18	1.383594
C14	C16	1.496542
C15	H40	1.093830
C15	H41	1.091231
C15	C19	1.499724
C16	C21	1.532637
C16	H43	1.084836
C16	H42	1.090052
C17	H44	1.082649
C17	C22	1.384829
C18	H45	1.082912
C18	C23	1.387084
C19	C24	1.361368
C20	H48	1.092463
C20	H47	1.091020
C20	H46	1.086020
C21	H49	1.089771
C21	H50	1.087852
C21	H51	1.089015
C22	H52	1.081790
C22	C25	1.388108
C23	C25	1.386111
C23	H53	1.081739
C24	H54	1.081516
C24	C26	1.422122
C25	H55	1.081802
C26	C27	1.356175
C26	H56	1.080268
C27	H57	1.078258

Total SCF energy

	Value	Units
Total Energy	-1515.03166776	Eh
Nuclear Repulsion	2861.84522415	Eh
Electronic Energy	-4376.87689192	Eh
One Electron Energy	-7733.88381512	Eh
Two Electron Energy	3357.00692321	Eh
Potential Energy	-3024.23191111	Eh
Kinetic Energy	1509.20024335	Eh
Virial Ratio	2.00386392

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.68627	-9.53599	3.15028
y	-10.96474	10.34874	-0.61601
z	4.36830	-3.75679	0.61151
μ [Debye]			8.30577

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	-55.677177	0.00	0	0.0000
1	singlet	-55.475337	5.49	44299	225.743	1.00E-03	6.83E-02	-2.12E-03	5.25E-02	8.62E-02
2	singlet	-55.470511	5.62	45358	220.472	9.11E-02	-1.15E-01	8.04E-01	-3.59E-02	8.13E-01
3	singlet	-55.460439	5.90	47568	210.226	1.86E-02	-3.43E-01	7.92E-02	-6.47E-02	3.58E-01
4	singlet	-55.459715	5.92	47727	209.526	1.24E-01	-9.21E-01	9.23E-02	-5.82E-02	9.28E-01
5	singlet	-55.452380	6.12	49337	202.690	5.69E-03	-1.02E-01	1.40E-01	-8.74E-02	1.94E-01
6	singlet	-55.447363	6.25	50438	198.265	2.25E-03	1.53E-02	-1.20E-01	-4.76E-03	1.21E-01
7	singlet	-55.444880	6.32	50983	196.146	6.71E-03	-7.86E-02	3.73E-02	-1.89E-01	2.08E-01
8	singlet	-55.444444	6.33	51079	195.778	1.18E-02	-2.22E-01	1.33E-01	-9.39E-02	2.76E-01
9	singlet	-55.442245	6.39	51561	193.946	1.55E-03	8.68E-02	-4.39E-02	2.16E-02	9.96E-02
10	singlet	-55.436122	6.56	52905	189.019	3.18E-04	-5.81E-03	3.70E-02	-2.40E-02	4.44E-02
11	singlet	-55.434492	6.60	53263	187.750	7.29E-04	1.67E-02	-6.30E-02	1.61E-02	6.71E-02
12	singlet	-55.431126	6.70	54002	185.181	1.79E-02	-9.57E-02	3.10E-01	-6.21E-02	3.30E-01
13	singlet	-55.429810	6.73	54291	184.196	8.50E-03	-1.70E-02	2.23E-01	3.71E-02	2.27E-01
14	singlet	-55.429420	6.74	54376	183.906	1.32E-02	-1.42E-01	2.44E-01	-5.80E-04	2.83E-01
15	singlet	-55.429083	6.75	54450	183.656	2.15E-01	-4.27E-01	9.77E-01	4.08E-01	1.14

eV cm-1 nm

Bandwidth:

min X:

max X:

Dominant contributions

SINGLET

1 singlet∆E (eV): 5.49Osc. strength : 1.00E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.7472	104a	-2.2920	10.2
99a	-12.7472	105a	-1.8336	29.46
99a	-12.7472	106a	-1.6007	8.75
100a	-12.6617	104a	-2.2920	10.49
100a	-12.6617	105a	-1.8336	16.84
100a	-12.6617	106a	-1.6007	22.1

2 singlet∆E (eV): 5.62Osc. strength : 9.11E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
102a	-11.0004	108a	-0.4022	1.66
103a	-10.5922	107a	-0.5504	40.57
103a	-10.5922	108a	-0.4022	48.69

3 singlet∆E (eV): 5.90Osc. strength : 1.86E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	18.52
101a	-11.3268	108a	-0.4022	2.52
102a	-11.0004	104a	-2.2920	39.01
102a	-11.0004	107a	-0.5504	5.73
102a	-11.0004	108a	-0.4022	4.85
103a	-10.5922	104a	-2.2920	22.72

4 singlet∆E (eV): 5.92Osc. strength : 1.24E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	4.19
101a	-11.3268	107a	-0.5504	10.4
101a	-11.3268	108a	-0.4022	12.72
102a	-11.0004	104a	-2.2920	7.11
102a	-11.0004	107a	-0.5504	19.64
102a	-11.0004	108a	-0.4022	25.37
103a	-10.5922	104a	-2.2920	4.96
103a	-10.5922	117a	1.3125	1.1
103a	-10.5922	118a	1.4838	1.24
103a	-10.5922	119a	1.5610	3.96

5 singlet∆E (eV): 6.12Osc. strength : 5.69E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.7472	104a	-2.2920	5.85
99a	-12.7472	105a	-1.8336	8.07
99a	-12.7472	106a	-1.6007	16.85
100a	-12.6617	104a	-2.2920	32.19
100a	-12.6617	105a	-1.8336	30.91
100a	-12.6617	106a	-1.6007	3.32

6 singlet∆E (eV): 6.25Osc. strength : 2.25E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	1.31
102a	-11.0004	104a	-2.2920	7.94
103a	-10.5922	104a	-2.2920	14.3
103a	-10.5922	105a	-1.8336	41.34
103a	-10.5922	106a	-1.6007	2.26
103a	-10.5922	109a	0.0401	1.4
103a	-10.5922	111a	0.5797	3.27
103a	-10.5922	112a	0.7234	11.79
103a	-10.5922	115a	1.1501	1.4
103a	-10.5922	116a	1.2332	2.51

7 singlet∆E (eV): 6.32Osc. strength : 6.71E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.7472	104a	-2.2920	12.95
99a	-12.7472	105a	-1.8336	10.64
100a	-12.6617	104a	-2.2920	28.14
100a	-12.6617	106a	-1.6007	9.63
102a	-11.0004	104a	-2.2920	5.4
102a	-11.0004	105a	-1.8336	6.3
103a	-10.5922	104a	-2.2920	13.77
103a	-10.5922	105a	-1.8336	2.14
103a	-10.5922	106a	-1.6007	1.83

8 singlet∆E (eV): 6.33Osc. strength : 1.18E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.7472	104a	-2.2920	6.32
99a	-12.7472	105a	-1.8336	5.71
100a	-12.6617	104a	-2.2920	10.96
100a	-12.6617	106a	-1.6007	5.15
102a	-11.0004	104a	-2.2920	11.44
102a	-11.0004	105a	-1.8336	3.87
103a	-10.5922	104a	-2.2920	28.93
103a	-10.5922	105a	-1.8336	10.35
103a	-10.5922	106a	-1.6007	4.08
103a	-10.5922	112a	0.7234	3.84

9 singlet∆E (eV): 6.39Osc. strength : 1.55E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	3.08
101a	-11.3268	112a	0.7234	3.19
102a	-11.0004	105a	-1.8336	39.57
102a	-11.0004	109a	0.0401	1.08
102a	-11.0004	111a	0.5797	3.47
102a	-11.0004	112a	0.7234	12.98
102a	-11.0004	115a	1.1501	1.09
102a	-11.0004	116a	1.2332	2.25
102a	-11.0004	117a	1.3125	1.66
103a	-10.5922	104a	-2.2920	3.92

10 singlet∆E (eV): 6.56Osc. strength : 3.18E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	4.86
101a	-11.3268	105a	-1.8336	29.64
101a	-11.3268	111a	0.5797	1.89
101a	-11.3268	112a	0.7234	8.17
101a	-11.3268	116a	1.2332	1.57
102a	-11.0004	104a	-2.2920	2
102a	-11.0004	105a	-1.8336	9.47
102a	-11.0004	111a	0.5797	1.16
102a	-11.0004	112a	0.7234	1.96
103a	-10.5922	105a	-1.8336	5.16

11 singlet∆E (eV): 6.60Osc. strength : 7.29E-04

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	30.61
101a	-11.3268	112a	0.7234	1.48
102a	-11.0004	104a	-2.2920	14.45
102a	-11.0004	106a	-1.6007	27.81
102a	-11.0004	112a	0.7234	3.19
103a	-10.5922	106a	-1.6007	13.68

12 singlet∆E (eV): 6.70Osc. strength : 1.79E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	107a	-0.5504	29.86
101a	-11.3268	108a	-0.4022	11.6
101a	-11.3268	111a	0.5797	1.31
102a	-11.0004	107a	-0.5504	20.04
102a	-11.0004	108a	-0.4022	3.93
102a	-11.0004	111a	0.5797	2.57
103a	-10.5922	105a	-1.8336	7.3
103a	-10.5922	107a	-0.5504	2.37
103a	-10.5922	112a	0.7234	4.82
103a	-10.5922	115a	1.1501	1.09

13 singlet∆E (eV): 6.73Osc. strength : 8.50E-03

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
99a	-12.7472	104a	-2.2920	1.13
101a	-11.3268	104a	-2.2920	16.92
101a	-11.3268	106a	-1.6007	9.07
102a	-11.0004	105a	-1.8336	5.07
102a	-11.0004	106a	-1.6007	3.64
102a	-11.0004	112a	0.7234	1.17
103a	-10.5922	104a	-2.2920	7.86
103a	-10.5922	105a	-1.8336	2.19
103a	-10.5922	106a	-1.6007	43.9

14 singlet∆E (eV): 6.74Osc. strength : 1.32E-02

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
101a	-11.3268	104a	-2.2920	5.67
101a	-11.3268	105a	-1.8336	1.53
101a	-11.3268	106a	-1.6007	1.91
101a	-11.3268	107a	-0.5504	3.89
101a	-11.3268	108a	-0.4022	1.31
102a	-11.0004	104a	-2.2920	1.12
102a	-11.0004	105a	-1.8336	18.29
102a	-11.0004	107a	-0.5504	3.87
102a	-11.0004	112a	0.7234	2.25
103a	-10.5922	105a	-1.8336	26.89

15 singlet∆E (eV): 6.75Osc. strength : 2.15E-01

occ. orbital	energy / eV	virt. orbital	energy / eV	\|coeff.\|^2*100
97a	-13.9510	104a	-2.2920	1.42
99a	-12.7472	104a	-2.2920	57.21
99a	-12.7472	105a	-1.8336	1.15
99a	-12.7472	106a	-1.6007	1.27
100a	-12.6617	104a	-2.2920	9.88
100a	-12.6617	105a	-1.8336	22.53

Final results


Total Energy	-1515.03166776	Eh
Dispersion correction	-0.03597822	Eh
Final Single Point Energy	-1514.8658063	Eh
Nuclear Repulsion	2861.84522415	Eh

Report data

This HTML file

Title:	/Bare_ion/O-prot/TDDFT_VGFC Sufentanil_Oprot
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451674
Program:	Orca 5.0.4 - RELEASE
Author:	Ieritano, Christian
Formula:	C22H31N2O2S
Calculation type:	Single point
Method:	TDDFT ( wB97X-D3 no TDA )

GENERAL INFO