benthiavalicarb_CONF210_gas

Title:	benthiavalicarb_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399495
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF210_gas
S	2.318146	-3.220584	-1.060144
F	7.284312	-1.874546	-1.204154
O	-1.741029	-0.418533	-1.262203
O	-4.984667	2.582022	-0.221632
O	-3.836224	2.708622	1.721294
N	-3.032469	1.564833	-0.066143
N	-0.640699	-1.007673	0.619565
N	2.116337	-1.071723	0.347618
C	-0.727737	2.202369	0.570046
C	-1.830305	1.115053	0.581458
C	-1.402931	-0.170538	-0.122684
C	-0.058333	-2.208401	0.083896
C	-0.180052	2.466377	-0.826451
C	0.396239	1.920402	1.560955
C	1.422742	-2.033738	-0.131629
C	-0.338236	-3.406343	0.991864
C	-3.945319	2.320476	0.580856
C	3.759624	-2.313210	-0.766593
C	3.443413	-1.188620	0.010015
C	-6.072830	3.344654	0.315747
C	5.056055	-2.572361	-1.193561
C	4.452795	-0.299129	0.370328
C	-6.989078	2.457059	1.138414
C	-6.784331	3.960761	-0.872733
C	6.022482	-1.666842	-0.815265
C	5.745884	-0.540610	-0.044427
H	-2.063209	0.891591	1.628279
H	-1.239735	3.103849	0.917078
H	-0.530977	-2.380420	-0.885163
H	0.472529	3.340095	-0.815422
H	-0.975074	2.662762	-1.545801
H	0.410035	1.626202	-1.197168
H	1.038522	2.797169	1.651966
H	1.033207	1.090661	1.250502
H	0.006350	1.710283	2.560150
H	-3.213312	1.234233	-1.001180
H	-0.320429	-0.699040	1.522938
H	-1.412435	-3.534826	1.114364
H	0.109442	-3.267128	1.976750
H	0.067299	-4.326197	0.571632
H	-5.672642	4.137597	0.952973
H	5.309852	-3.434674	-1.794516
H	4.212586	0.570282	0.966641
H	-7.833761	3.038018	1.510501
H	-7.385701	1.638997	0.535121
H	-6.471585	2.038514	2.000007
H	-7.612830	4.580079	-0.529165
H	-7.191568	3.194196	-1.533479
H	-6.113608	4.592564	-1.454600
H	6.549302	0.133548	0.218444

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C15	1.752852
S1	C18	1.728398
F2	C25	1.336634
O3	C11	1.214214
O4	C17	1.338894
O4	C20	1.433347
O5	C17	1.209611
N6	C17	1.350148
N6	H36	1.008114
N6	C10	1.437667
N7	C11	1.353782
N7	H37	1.006931
N7	C12	1.437998
N8	C15	1.279150
N8	C19	1.374326
C9	C10	1.548561
C9	H28	1.093270
C9	C14	1.524706
C9	C13	1.523110
C10	H27	1.095451
C10	C11	1.526830
C12	C16	1.528992
C12	C15	1.506832
C12	H29	1.091814
C13	H30	1.090581
C13	H32	1.091571
C13	H31	1.089996
C14	H34	1.091137
C14	H35	1.092957
C14	H33	1.090656
C16	H39	1.090778
C16	H40	1.089580
C16	H38	1.088769
C18	C21	1.389314
C18	C19	1.402787
C19	C22	1.392793
C20	H41	1.093145
C20	C23	1.517932
C20	C24	1.516017
C21	H42	1.081269
C21	C25	1.377336
C22	H43	1.081279
C22	C26	1.379280
C23	H44	1.090620
C23	H46	1.088725
C23	H45	1.091099
C24	H49	1.089777
C24	H47	1.089956
C24	H48	1.090894
C25	C26	1.392514
C26	H50	1.081236

Total SCF energy

	Value	Units
Total Energy	-1588.54984016	Eh
Nuclear Repulsion	2495.24460121	Eh
Electronic Energy	-4083.79444137	Eh
One Electron Energy	-7133.93249124	Eh
Two Electron Energy	3050.13804986	Eh
Potential Energy	-3171.41071793	Eh
Kinetic Energy	1582.86087777	Eh
Virial Ratio	2.00359410
Dispersion correction	-0.024942515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.77361	44.07574	0.30213
y	25.25000	-25.92595	-0.67595
z	10.06893	-9.74647	0.32246
μ [Debye]			2.05269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54984016	Eh
Final Single Point Energy	-1588.57478267
Nuclear Repulsion	2495.24460121	Eh
Dispersion correction	-0.024942515	Eh

Report data

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