benthiavalicarb_CONF328_water

Title:	benthiavalicarb_CONF328_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399275
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_CONF328_water
S	2.332332	-0.489568	0.058545
F	7.452704	-0.783746	-0.411467
O	-1.419944	-0.426070	-1.462834
O	-5.072313	2.072363	-0.520991
O	-4.413616	1.498531	1.561662
N	-3.001918	1.384889	-0.219790
N	-0.477770	-1.076166	0.488946
N	2.486481	-3.043806	-0.273303
C	-0.786794	2.012776	0.730521
C	-1.845201	0.912088	0.493870
C	-1.239926	-0.263210	-0.264211
C	0.158029	-2.277410	-0.001437
C	-1.365575	3.134771	1.582923
C	-0.204678	2.561004	-0.566557
C	1.648369	-2.093092	-0.080889
C	-0.211783	-3.480370	0.854811
C	-4.178624	1.647631	0.374225
C	3.901076	-1.179929	-0.169282
C	3.775675	-2.568116	-0.330646
C	-6.397498	2.427763	-0.070045
C	5.137711	-0.544113	-0.191316
C	4.917884	-3.343033	-0.524612
C	-7.311311	2.244209	-1.261703
C	-6.403808	3.849776	0.452337
C	6.236539	-1.350404	-0.384460
C	6.153527	-2.729856	-0.551810
H	-2.174453	0.554200	1.471005
H	0.022631	1.547115	1.302243
H	-0.199283	-2.445363	-1.019637
H	-0.587867	3.859629	1.826346
H	-1.772877	2.760235	2.522892
H	-2.157808	3.673677	1.060050
H	0.308864	1.800882	-1.156737
H	0.525196	3.340786	-0.346468
H	-0.975661	3.009695	-1.196323
H	-2.914664	1.545412	-1.211933
H	-0.436407	-0.907722	1.485506
H	-1.291147	-3.623566	0.844377
H	0.112222	-3.343065	1.886836
H	0.252060	-4.384577	0.467751
H	-6.700922	1.740237	0.722018
H	5.244186	0.525274	-0.064686
H	4.833378	-4.413979	-0.650606
H	-7.295741	1.215562	-1.622691
H	-8.335706	2.477211	-0.972251
H	-7.038016	2.906071	-2.084792
H	-5.728975	3.978344	1.298571
H	-7.406824	4.110599	0.790798
H	-6.119188	4.557671	-0.327640
H	7.054537	-3.310055	-0.699601

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	1.729006
S1	C15	1.748867
F2	C25	1.341972
O3	C11	1.222958
O4	C20	1.444222
O4	C17	1.334350
O5	C17	1.219614
N6	C10	1.439043
N6	H36	1.008825
N6	C17	1.344070
N7	H37	1.011541
N7	C12	1.444889
N7	C11	1.345000
N8	C15	1.281917
N8	C19	1.375351
C9	C10	1.545232
C9	C13	1.523302
C9	H28	1.094932
C9	C14	1.523753
C10	H27	1.091459
C10	C11	1.523932
C12	C15	1.503795
C12	C16	1.522181
C12	H29	1.092067
C13	H30	1.090644
C13	H32	1.091535
C13	H31	1.090740
C14	H34	1.090511
C14	H33	1.090790
C14	H35	1.091945
C16	H39	1.090370
C16	H40	1.087454
C16	H38	1.088871
C18	C21	1.390688
C18	C19	1.403149
C19	C22	1.393829
C20	C24	1.514940
C20	C23	1.512876
C20	H41	1.091843
C21	C25	1.376529
C21	H42	1.082109
C22	C26	1.379688
C22	H43	1.081638
C23	H45	1.089705
C23	H46	1.090975
C23	H44	1.090261
C24	H48	1.090241
C24	H47	1.089973
C24	H49	1.091095
C25	C26	1.392043
C26	H50	1.081800

Solvation input


CPCM Dielectric	-0.04785055Eh
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	-1588.57288292	Eh
Nuclear Repulsion	2495.35562552	Eh
Electronic Energy	-4083.92850844	Eh
One Electron Energy	-7134.20056353	Eh
Two Electron Energy	3050.27205509	Eh
Potential Energy	-3171.37276691	Eh
Kinetic Energy	1582.79988399	Eh
Virial Ratio	2.00364733
Dispersion correction	-0.024824203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.76819	47.88353	0.11535
y	21.18812	-20.84010	0.34801
z	4.84418	-3.94465	0.89953
μ [Debye]			2.46905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57288292	Eh
Final Single Point Energy	-1588.59770712
CPCM Dielectric	-0.04785055	Eh
Nuclear Repulsion	2495.35562552	Eh
Dispersion correction	-0.024824203	Eh

Report data

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