bensulide_CONF352_water

Title:	bensulide_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379667
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H24NO4PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
bensulide_CONF352_water
S	-1.538656	2.762707	0.374616
S	-0.547943	-0.807792	-1.335771
S	0.589639	-2.767114	1.065977
P	1.037316	-1.298545	-0.097951
O	1.368218	0.114001	0.576152
O	2.343378	-1.506461	-1.005113
O	-2.416444	3.661047	-0.362108
O	-0.925534	3.212113	1.617275
N	-0.302560	2.372553	-0.628259
C	-0.569593	1.914395	-1.988002
C	0.103318	0.597188	-2.318215
C	2.522928	0.300090	1.448768
C	2.778600	-2.802129	-1.494256
C	-2.435542	1.275304	0.704597
C	2.007527	0.823905	2.768693
C	3.478032	1.248863	0.761808
C	4.222002	-2.636292	-1.910796
C	1.890168	-3.271686	-2.625830
C	-3.522752	0.943459	-0.091546
C	-1.967190	0.414945	1.688955
C	-4.143753	-0.281859	0.098062
C	-2.599603	-0.803263	1.869403
C	-3.680331	-1.155103	1.071013
H	-0.196237	2.655245	-2.697732
H	-1.641463	1.832435	-2.169212
H	-0.091499	0.359888	-3.363306
H	1.185554	0.663012	-2.208142
H	3.010518	-0.666299	1.607492
H	2.718878	-3.509954	-0.663298
H	0.449079	1.885941	-0.146718
H	2.843451	0.982578	3.450084
H	1.324233	0.115468	3.237304
H	1.491537	1.776729	2.639934
H	3.005020	2.214290	0.573197
H	4.346450	1.419303	1.398242
H	3.834777	0.844234	-0.185364
H	4.838660	-2.285040	-1.083197
H	4.321146	-1.937397	-2.742695
H	4.616684	-3.599595	-2.232881
H	2.272991	-4.214508	-3.016932
H	0.866248	-3.447251	-2.295687
H	1.872648	-2.549543	-3.443410
H	-3.888475	1.620704	-0.850936
H	-1.123012	0.679553	2.311662
H	-4.990363	-0.551793	-0.518519
H	-2.240985	-1.482193	2.630225
H	-4.165638	-2.111690	1.212087

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	O7	1.456121
S1	O8	1.456738
S1	C14	1.767954
S1	N9	1.638875
S2	C11	1.833932
S2	P4	2.070286
S3	P4	1.926613
P4	O6	1.603736
P4	O5	1.599749
O5	C12	1.459261
O6	C13	1.451701
N9	C10	1.459492
N9	H30	1.016678
C10	H24	1.091774
C10	H25	1.090165
C10	C11	1.515547
C11	H26	1.089257
C11	H27	1.089809
C12	H28	1.094004
C12	C15	1.510703
C12	C16	1.511393
C13	C17	1.511429
C13	H29	1.093194
C13	C18	1.513359
C14	C19	1.387801
C14	C20	1.388716
C15	H31	1.090064
C15	H33	1.091191
C15	H32	1.090124
C16	H35	1.090068
C16	H34	1.091496
C16	H36	1.090012
C17	H37	1.090213
C17	H38	1.091027
C17	H39	1.089709
C18	H41	1.090059
C18	H40	1.090150
C18	H42	1.090979
C19	H43	1.081243
C19	C21	1.386722
C20	H44	1.081859
C20	C22	1.384391
C21	H45	1.081566
C21	C23	1.387065
C22	H46	1.080927
C22	C23	1.388953
C23	H47	1.081889

Solvation input


CPCM Dielectric	-0.04195918Eh
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	-2439.77828637	Eh
Nuclear Repulsion	3022.42096088	Eh
Electronic Energy	-5462.19924725	Eh
One Electron Energy	-9372.12789927	Eh
Two Electron Energy	3909.92865202	Eh
Potential Energy	-4872.50267564	Eh
Kinetic Energy	2432.72438927	Eh
Virial Ratio	2.00289959
Dispersion correction	-0.033480052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.92676	-20.80221	2.12455
y	-7.67296	5.51354	-2.15942
z	-7.71326	5.47223	-2.24103
μ [Debye]			9.57790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77828637	Eh
Final Single Point Energy	-2439.81176642
CPCM Dielectric	-0.04195918	Eh
Nuclear Repulsion	3022.42096088	Eh
Dispersion correction	-0.033480052	Eh

Report data

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