benthiavalicarb_CONF176_water

Title:	benthiavalicarb_CONF176_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399281
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_CONF176_water
S	1.461580	-1.753152	-1.314031
F	5.433685	1.479664	-0.802125
O	-2.304714	-1.782866	-1.778316
O	-0.775839	2.315687	0.687852
O	-0.768913	0.974194	-1.130809
N	-2.494076	0.960652	0.327431
N	-1.733200	-1.765816	0.411821
N	1.146235	-1.241722	1.189379
C	-4.517029	-0.420360	0.364605
C	-3.237335	-0.044794	-0.400760
C	-2.367389	-1.274381	-0.667140
C	-0.632462	-2.707452	0.330767
C	-5.239806	-1.576829	-0.316079
C	-5.451467	0.779721	0.481635
C	0.640571	-1.909345	0.215957
C	-0.612772	-3.626234	1.539535
C	-1.299799	1.394074	-0.117102
C	2.579133	-0.666857	-0.570800
C	2.242557	-0.521016	0.784727
C	0.523985	2.860783	0.358980
C	3.658448	-0.000202	-1.139307
C	3.008628	0.315341	1.595747
C	1.087405	3.409484	1.650740
C	0.396651	3.926553	-0.710408
C	4.381401	0.816204	-0.299954
C	4.080689	0.988875	1.048671
H	-3.529097	0.338161	-1.384296
H	-4.229191	-0.736143	1.373514
H	-0.770514	-3.309242	-0.566740
H	-6.182017	-1.776084	0.194544
H	-4.667380	-2.504243	-0.298144
H	-5.471851	-1.341617	-1.356577
H	-5.015145	1.611714	1.035343
H	-6.363090	0.493680	1.006988
H	-5.738194	1.148091	-0.505385
H	-2.877801	1.345719	1.177924
H	-1.776125	-1.225769	1.265543
H	-0.535707	-3.063728	2.469161
H	0.234958	-4.307728	1.482503
H	-1.524579	-4.220859	1.570373
H	1.165911	2.051467	0.003231
H	3.925562	-0.108167	-2.182294
H	2.757405	0.437285	2.640698
H	1.150560	2.640882	2.421244
H	2.094396	3.786607	1.474410
H	0.483847	4.234648	2.032235
H	-0.001343	3.529701	-1.643480
H	1.380865	4.343371	-0.924979
H	-0.245894	4.742525	-0.376906
H	4.689089	1.646169	1.655392

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	1.726660
S1	C15	1.743363
F2	C25	1.341513
O3	C11	1.223600
O4	C17	1.331111
O4	C20	1.447352
O5	C17	1.218910
N6	C17	1.346017
N6	C10	1.446934
N6	H36	1.009386
N7	H37	1.011106
N7	C12	1.450818
N7	C11	1.344567
N8	C19	1.372983
N8	C15	1.284121
C9	H28	1.095658
C9	C14	1.525472
C9	C10	1.537677
C9	C13	1.524191
C10	H27	1.095045
C10	C11	1.529591
C12	C16	1.518443
C12	H29	1.089371
C12	C15	1.506907
C13	H30	1.090046
C13	H32	1.091699
C13	H31	1.089995
C14	H33	1.090496
C14	H34	1.090354
C14	H35	1.091841
C16	H38	1.089292
C16	H40	1.089000
C16	H39	1.089189
C18	C19	1.404281
C18	C21	1.390162
C19	C22	1.394314
C20	C23	1.512336
C20	C24	1.515147
C20	H41	1.092529
C21	C25	1.376115
C21	H42	1.082048
C22	H43	1.081622
C22	C26	1.379223
C23	H44	1.090144
C23	H46	1.091199
C23	H45	1.089654
C24	H48	1.090163
C24	H49	1.090824
C24	H47	1.089272
C25	C26	1.392491
C26	H50	1.081802

Solvation input


CPCM Dielectric	-0.05394006Eh
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	-1588.57085934	Eh
Nuclear Repulsion	2726.37110025	Eh
Electronic Energy	-4314.94195960	Eh
One Electron Energy	-7597.73074223	Eh
Two Electron Energy	3282.78878263	Eh
Potential Energy	-3171.37588874	Eh
Kinetic Energy	1582.80502939	Eh
Virial Ratio	2.00364279
Dispersion correction	-0.030165359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55662	33.72860	-0.82802
y	7.95057	-7.20719	0.74339
z	12.73824	-9.73654	3.00170
μ [Debye]			8.13710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.57085934	Eh
Final Single Point Energy	-1588.6010247
CPCM Dielectric	-0.05394006	Eh
Nuclear Repulsion	2726.37110025	Eh
Dispersion correction	-0.030165359	Eh

Report data

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