bensulide_CONF68_water

Title:	bensulide_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379663
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_CONF68_water
S	-1.832952	2.557946	0.868364
S	1.103044	0.529115	-2.308492
S	-0.206676	-1.943593	-0.339900
P	1.301240	-0.809834	-0.724456
O	1.806949	0.125901	0.469535
O	2.668669	-1.530367	-1.145503
O	-2.938579	3.290744	0.266652
O	-1.245745	3.038558	2.111210
N	-0.618602	2.545222	-0.229170
C	-0.850144	2.419746	-1.656450
C	-0.651229	1.034381	-2.241475
C	1.735293	-0.281050	1.865560
C	2.682020	-2.677126	-2.039858
C	-2.400735	0.902634	1.147536
C	2.009976	0.963104	2.677771
C	2.713251	-1.399793	2.157020
C	3.264456	-3.846943	-1.278629
C	3.477597	-2.308970	-3.271856
C	-1.961521	0.203356	2.262762
C	-3.309053	0.347882	0.254074
C	-2.440876	-1.079481	2.480941
C	-3.773047	-0.936815	0.481630
C	-3.344369	-1.647213	1.595150
H	-0.197406	3.130467	-2.164361
H	-1.866546	2.742470	-1.877376
H	-1.222127	0.265540	-1.718448
H	-0.987329	1.042082	-3.278190
H	0.716528	-0.627651	2.057182
H	1.653672	-2.913694	-2.328313
H	0.259131	2.182855	0.129600
H	1.898041	0.734580	3.737405
H	1.310016	1.762818	2.434758
H	3.025658	1.328443	2.518632
H	2.459788	-2.316883	1.624234
H	3.734505	-1.115911	1.900063
H	2.686272	-1.629530	3.222351
H	2.669023	-4.082472	-0.395906
H	4.289488	-3.644208	-0.963667
H	3.276906	-4.730415	-1.916951
H	4.505505	-2.044595	-3.019405
H	3.506383	-3.159953	-3.952466
H	3.023172	-1.473727	-3.805469
H	-1.264510	0.645340	2.961843
H	-3.660909	0.902453	-0.605807
H	-2.108990	-1.631402	3.349948
H	-4.481852	-1.377861	-0.205963
H	-3.719500	-2.646229	1.773698

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	N9	1.636884
S1	O8	1.456182
S1	O7	1.456524
S1	C14	1.772110
S2	P4	2.083563
S2	C11	1.826817
S3	P4	1.925384
P4	O6	1.601971
P4	O5	1.599048
O5	C12	1.455895
O6	C13	1.454340
N9	H30	1.015106
N9	C10	1.451373
C10	H24	1.090488
C10	C11	1.516924
C10	H25	1.089051
C11	H27	1.089863
C11	H26	1.091145
C12	H28	1.093039
C12	C15	1.510979
C12	C16	1.514245
C13	C18	1.512052
C13	H29	1.093924
C13	C17	1.512340
C14	C20	1.389628
C14	C19	1.387670
C15	H33	1.091058
C15	H32	1.090203
C15	H31	1.089760
C16	H35	1.090677
C16	H36	1.090155
C16	H34	1.090485
C17	H39	1.090015
C17	H38	1.091326
C17	H37	1.090511
C18	H40	1.090972
C18	H41	1.090060
C18	H42	1.090356
C19	H43	1.081614
C19	C21	1.386742
C20	H44	1.082011
C20	C22	1.384745
C21	C23	1.386811
C21	H45	1.081637
C22	C23	1.388653
C22	H46	1.081531
C23	H47	1.081959

Solvation input


CPCM Dielectric	-0.04004702Eh
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	-2439.77639666	Eh
Nuclear Repulsion	2990.06377088	Eh
Electronic Energy	-5429.84016754	Eh
One Electron Energy	-9307.48489392	Eh
Two Electron Energy	3877.64472638	Eh
Potential Energy	-4872.49672827	Eh
Kinetic Energy	2432.72033161	Eh
Virial Ratio	2.00290048
Dispersion correction	-0.032411825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61423	-16.55844	1.05578
y	-17.13128	14.36281	-2.76847
z	0.38221	-1.54893	-1.16672
μ [Debye]			8.09408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77639666	Eh
Final Single Point Energy	-2439.80880848
CPCM Dielectric	-0.04004702	Eh
Nuclear Repulsion	2990.06377088	Eh
Dispersion correction	-0.032411825	Eh

Report data

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