benthiavalicarb_CONF574_water

Title:	benthiavalicarb_CONF574_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399260
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_CONF574_water
S	2.272875	-2.615012	-0.410719
F	6.414924	0.434022	-0.339433
O	-2.612157	-2.054882	-1.747032
O	-1.491968	2.560890	0.770996
O	-1.400145	1.767566	-1.343449
N	-2.912084	0.983795	0.152430
N	-1.524136	-1.368234	0.115343
N	1.067165	-0.449508	0.294278
C	-4.817170	-0.516160	-0.291267
C	-3.409686	-0.057730	-0.710065
C	-2.466268	-1.255504	-0.827841
C	-0.484841	-2.364627	0.116485
C	-5.803347	0.642818	-0.365892
C	-4.856598	-1.186851	1.077895
C	0.856743	-1.686353	0.029570
C	-0.560713	-3.247504	1.360783
C	-1.889224	1.777200	-0.227959
C	3.229812	-1.188962	-0.218078
C	2.398644	-0.125747	0.163867
C	-0.401452	3.481944	0.545414
C	4.598480	-1.032168	-0.397710
C	2.953327	1.135211	0.375342
C	0.262054	3.688672	1.889118
C	-0.931895	4.769273	-0.050710
C	5.099509	0.231159	-0.178167
C	4.310906	1.312457	0.203591
H	-3.492545	0.342017	-1.723769
H	-5.115534	-1.256767	-1.037326
H	-0.619567	-2.989229	-0.767699
H	-5.634404	1.375405	0.425071
H	-6.824618	0.276534	-0.256674
H	-5.737887	1.162349	-1.323334
H	-4.242783	-2.087450	1.119252
H	-5.878641	-1.484603	1.314594
H	-4.529098	-0.521509	1.880096
H	-3.231774	1.030189	1.109555
H	-1.475748	-0.662575	0.835033
H	0.222386	-4.005264	1.354352
H	-1.521078	-3.759898	1.393295
H	-0.450921	-2.651653	2.267179
H	0.314882	3.022731	-0.139394
H	5.244643	-1.847949	-0.693715
H	2.324652	1.964507	0.671697
H	0.635629	2.749522	2.298574
H	1.111272	4.361760	1.774046
H	-0.422491	4.135421	2.612207
H	-1.654309	5.242915	0.615958
H	-1.408798	4.604116	-1.016866
H	-0.109958	5.468675	-0.204549
H	4.766085	2.280936	0.362180

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	1.749769
S1	C18	1.728137
F2	C25	1.340700
O3	C11	1.226866
O4	C17	1.330373
O4	C20	1.445148
O5	C17	1.218035
N6	H36	1.010169
N6	C17	1.349233
N6	C10	1.440930
N7	H37	1.009084
N7	C11	1.337878
N7	C12	1.439769
N8	C19	1.376468
N8	C15	1.282238
C9	C10	1.538363
C9	H28	1.092760
C9	C14	1.525118
C9	C13	1.523596
C10	C11	1.529239
C10	H27	1.092822
C12	H29	1.090899
C12	C16	1.527582
C12	C15	1.505808
C13	H31	1.090453
C13	H32	1.091280
C13	H30	1.091260
C14	H35	1.092457
C14	H34	1.090529
C14	H33	1.090669
C16	H38	1.089718
C16	H40	1.090251
C16	H39	1.088993
C18	C21	1.389282
C18	C19	1.402551
C19	C22	1.393704
C20	C23	1.512785
C20	H41	1.092233
C20	C24	1.514579
C21	C25	1.376671
C21	H42	1.081963
C22	C26	1.379832
C22	H43	1.082031
C23	H44	1.090511
C23	H46	1.091350
C23	H45	1.089706
C24	H47	1.091176
C24	H48	1.090032
C24	H49	1.090142
C25	C26	1.391704
C26	H50	1.081799

Solvation input


CPCM Dielectric	-0.05359663Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1588.57155850	Eh
Nuclear Repulsion	2621.21221986	Eh
Electronic Energy	-4209.78377836	Eh
One Electron Energy	-7386.47454705	Eh
Two Electron Energy	3176.69076869	Eh
Potential Energy	-3171.36969888	Eh
Kinetic Energy	1582.79814038	Eh
Virial Ratio	2.00364760
Dispersion correction	-0.027129890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.42188	41.13293	-0.28895
y	14.36524	-13.89441	0.47083
z	12.70485	-9.58298	3.12188
μ [Debye]			8.05846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.5715585	Eh
Final Single Point Energy	-1588.59868839
CPCM Dielectric	-0.05359663	Eh
Nuclear Repulsion	2621.21221986	Eh
Dispersion correction	-0.027129890	Eh

Report data

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