benthiavalicarb_CONF216_gas

Title:	benthiavalicarb_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399494
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_CONF216_gas
S	2.439251	-2.997477	-1.617153
F	7.241419	-1.589978	-0.424570
O	-1.537624	-0.035043	-1.605470
O	-4.619450	2.814834	-0.140058
O	-4.233016	1.677151	1.770421
N	-2.721686	1.706026	0.069147
N	-0.895096	-1.410825	0.072560
N	1.833842	-1.298524	0.225233
C	-0.561534	1.416495	1.267741
C	-1.816616	0.754073	0.649640
C	-1.412473	-0.256150	-0.420016
C	-0.175081	-2.341981	-0.751990
C	-0.957168	2.355866	2.401209
C	0.283841	2.141030	0.227130
C	1.309065	-2.111741	-0.612364
C	-0.548411	-3.783677	-0.413062
C	-3.893824	2.032018	0.666306
C	3.735769	-2.177073	-0.822368
C	3.205604	-1.302767	0.138103
C	-5.876652	3.300938	0.350836
C	5.103015	-2.296450	-1.034742
C	4.068304	-0.526227	0.907819
C	-6.702404	3.645214	-0.872915
C	-5.665221	4.498567	1.259844
C	5.918814	-1.510152	-0.252093
C	5.429375	-0.631584	0.711149
H	-2.348280	0.230434	1.449996
H	0.053452	0.613444	1.689479
H	-0.460831	-2.136646	-1.785904
H	-1.577361	1.860061	3.147908
H	-1.515340	3.214237	2.026075
H	-0.067159	2.739212	2.902196
H	-0.287290	2.926910	-0.270055
H	0.673896	1.468135	-0.536180
H	1.140985	2.617385	0.704514
H	-2.610538	1.900133	-0.914218
H	-0.703034	-1.450736	1.060863
H	-0.278151	-4.032451	0.614079
H	-0.040780	-4.491079	-1.068325
H	-1.621362	-3.923561	-0.532539
H	-6.371699	2.505212	0.913134
H	5.522156	-2.965219	-1.773882
H	3.662373	0.150425	1.646991
H	-6.233627	4.437093	-1.458723
H	-6.838805	2.777437	-1.517742
H	-7.688816	3.994422	-0.568065
H	-5.082904	4.233525	2.140935
H	-6.627532	4.879633	1.603567
H	-5.155456	5.305995	0.731793
H	6.123120	-0.040815	1.293234

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	C18	1.727919
S1	C15	1.752555
F2	C25	1.336190
O3	C11	1.212375
O4	C20	1.434514
O4	C17	1.337743
O5	C17	1.208326
N6	C10	1.436084
N6	H36	1.008483
N6	C17	1.355278
N7	C11	1.357787
N7	H37	1.007583
N7	C12	1.437135
N8	C19	1.374533
N8	C15	1.279954
C9	H28	1.095884
C9	C14	1.523969
C9	C13	1.524367
C9	C10	1.547928
C10	H27	1.094273
C10	C11	1.525794
C12	C15	1.508375
C12	C16	1.527329
C12	H29	1.092151
C13	H31	1.090450
C13	H30	1.089964
C13	H32	1.090898
C14	H34	1.089758
C14	H33	1.091325
C14	H35	1.090644
C16	H38	1.090847
C16	H39	1.089714
C16	H40	1.088607
C18	C19	1.402851
C18	C21	1.388782
C19	C22	1.392741
C20	C23	1.515902
C20	C24	1.518326
C20	H41	1.092900
C21	H42	1.081323
C21	C25	1.377074
C22	C26	1.379237
C22	H43	1.081209
C23	H44	1.090869
C23	H46	1.089903
C23	H45	1.089699
C24	H49	1.091164
C24	H47	1.088881
C24	H48	1.090596
C25	C26	1.392576
C26	H50	1.081255

Total SCF energy

	Value	Units
Total Energy	-1588.55000588	Eh
Nuclear Repulsion	2508.26928018	Eh
Electronic Energy	-4096.81928606	Eh
One Electron Energy	-7160.04237878	Eh
Two Electron Energy	3063.22309272	Eh
Potential Energy	-3171.41520734	Eh
Kinetic Energy	1582.86520146	Eh
Virial Ratio	2.00359146
Dispersion correction	-0.025274203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.09249	43.46207	0.36958
y	26.97493	-27.60317	-0.62824
z	11.34091	-11.17900	0.16191
μ [Debye]			1.89785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.55000588	Eh
Final Single Point Energy	-1588.57528008
Nuclear Repulsion	2508.26928018	Eh
Dispersion correction	-0.025274203	Eh

Report data

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