bensulide_CONF301_water

Title:	bensulide_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/301991
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
bensulide_CONF301_water
S	-2.888748	-0.751941	-0.830594
S	0.121275	-0.178188	1.770459
S	3.201393	-1.492347	1.061994
P	1.714840	-0.419203	0.458211
O	2.033788	1.100994	0.082690
O	0.977336	-0.936439	-0.863295
O	-4.224342	-1.001264	-0.305594
O	-2.648496	-0.841575	-2.264815
N	-1.886361	-1.851709	-0.144322
C	-1.874116	-2.064519	1.298089
C	-0.499317	-1.893368	1.916451
C	3.095115	1.900686	0.662825
C	1.715073	-1.415275	-2.026125
C	-2.387821	0.854748	-0.282748
C	2.663911	2.429228	2.012815
C	3.383605	2.997818	-0.335538
C	1.230371	-0.623064	-3.217834
C	1.474128	-2.900805	-2.148316
C	-2.952528	1.389167	0.867244
C	-1.369251	1.511426	-0.961045
C	-2.472450	2.596062	1.353036
C	-0.899312	2.715710	-0.463946
C	-1.444039	3.254227	0.694428
H	-2.206270	-3.081378	1.515207
H	-2.583833	-1.400899	1.792629
H	-0.561858	-2.123499	2.978959
H	0.223368	-2.588223	1.486073
H	3.976752	1.264714	0.775984
H	2.781129	-1.230358	-1.871448
H	-0.977649	-1.877861	-0.597467
H	2.495762	1.624961	2.730114
H	1.750139	3.020209	1.930749
H	3.445141	3.070477	2.420852
H	3.670860	2.587593	-1.303493
H	2.518055	3.647294	-0.474279
H	4.208625	3.611008	0.025038
H	1.424482	0.441683	-3.091366
H	0.161477	-0.767253	-3.380882
H	1.755121	-0.954244	-4.113824
H	2.007312	-3.291461	-3.014980
H	1.834244	-3.431513	-1.267206
H	0.412545	-3.118578	-2.278178
H	-3.753844	0.882073	1.387021
H	-0.941049	1.102050	-1.865607
H	-2.904880	3.020301	2.249019
H	-0.105602	3.235240	-0.983961
H	-1.069464	4.193069	1.080472

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	C14	1.769891
S1	N9	1.638670
S1	O8	1.456964
S1	O7	1.456571
S2	P4	2.078348
S2	C11	1.829833
S3	P4	1.930293
P4	O6	1.599320
P4	O5	1.598043
O5	C12	1.449993
O6	C13	1.457983
N9	C10	1.458077
N9	H30	1.015767
C10	C11	1.517147
C10	H24	1.091544
C10	H25	1.090257
C11	H27	1.091019
C11	H26	1.088942
C12	C15	1.512536
C12	C16	1.511176
C12	H28	1.092954
C13	C17	1.510862
C13	C18	1.509896
C13	H29	1.092975
C14	C20	1.388812
C14	C19	1.388157
C15	H32	1.091317
C15	H31	1.090705
C15	H33	1.089961
C16	H35	1.090983
C16	H34	1.089833
C16	H36	1.089346
C17	H38	1.090830
C17	H39	1.089881
C17	H37	1.089660
C18	H42	1.091443
C18	H40	1.089956
C18	H41	1.089812
C19	C21	1.386746
C19	H43	1.081397
C20	C22	1.385009
C20	H44	1.081285
C21	C23	1.387290
C21	H45	1.081554
C22	C23	1.388725
C22	H46	1.081805
C23	H47	1.082017

Solvation input


CPCM Dielectric	-0.04235112Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.77627433	Eh
Nuclear Repulsion	3050.86396744	Eh
Electronic Energy	-5490.64024177	Eh
One Electron Energy	-9428.82213489	Eh
Two Electron Energy	3938.18189312	Eh
Potential Energy	-4872.51742693	Eh
Kinetic Energy	2432.74115260	Eh
Virial Ratio	2.00289185
Dispersion correction	-0.034316955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.27135	-13.10388	2.16747
y	8.10821	-6.61417	1.49404
z	-4.76095	6.03271	1.27176
μ [Debye]			7.43121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77627433	Eh
CPCM Dielectric	-0.04235112	Eh
Nuclear Repulsion	3050.86396744	Eh
Dispersion correction	-0.034316955	Eh

Report data

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