bensulide_CONF329_water

Title:	bensulide_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379669
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_CONF329_water
S	-1.751852	2.197794	-1.224585
S	-0.299963	-0.134087	1.729750
S	3.111527	-0.390314	1.886174
P	1.510468	-0.626713	0.836470
O	1.451522	0.221431	-0.518967
O	1.195746	-2.108994	0.326661
O	-1.089370	2.234165	-2.521674
O	-2.851956	3.112060	-0.951150
N	-0.585993	2.503721	-0.113137
C	-0.903662	2.556912	1.309847
C	-0.041317	1.629177	2.143716
C	2.606887	0.390870	-1.392089
C	1.626436	-3.317238	1.009475
C	-2.340432	0.552593	-0.947424
C	3.049891	1.832859	-1.306854
C	2.180693	-0.022452	-2.781183
C	1.517613	-4.431857	-0.004744
C	0.780321	-3.560853	2.239604
C	-1.652579	-0.514767	-1.509983
C	-3.423820	0.353601	-0.103176
C	-2.051123	-1.804690	-1.203539
C	-3.815677	-0.943728	0.190319
C	-3.128713	-2.019484	-0.353553
H	-1.956103	2.331871	1.482947
H	-0.743892	3.571441	1.679509
H	1.018276	1.875206	2.054305
H	-0.303778	1.752361	3.193612
H	3.412569	-0.260620	-1.043748
H	2.671412	-3.184480	1.300645
H	0.290783	2.044902	-0.343072
H	3.324474	2.103064	-0.287005
H	2.264148	2.509444	-1.649345
H	3.923581	1.985929	-1.940497
H	1.853725	-1.062167	-2.803762
H	1.370591	0.608401	-3.150352
H	3.022982	0.078182	-3.465790
H	2.124595	-4.230421	-0.887594
H	0.483414	-4.583667	-0.318551
H	1.874007	-5.360634	0.439954
H	-0.275527	-3.656250	1.981230
H	1.095589	-4.489271	2.716156
H	0.889041	-2.763669	2.976040
H	-0.819664	-0.355921	-2.180623
H	-3.964617	1.188155	0.321811
H	-1.521532	-2.644024	-1.633995
H	-4.661422	-1.110252	0.843447
H	-3.437525	-3.029619	-0.119951

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	1.769161
S1	O7	1.456930
S1	O8	1.456323
S1	N9	1.639553
S2	C11	1.829581
S2	P4	2.078050
S3	P4	1.929029
P4	O6	1.598785
P4	O5	1.600010
O5	C12	1.458053
O6	C13	1.453128
N9	H30	1.015934
N9	C10	1.458981
C10	H25	1.091534
C10	H24	1.090064
C10	C11	1.516466
C11	H27	1.089193
C11	H26	1.091449
C12	C15	1.510910
C12	H28	1.093117
C12	C16	1.510648
C13	H29	1.092877
C13	C18	1.512771
C13	C17	1.510913
C14	C19	1.388838
C14	C20	1.387834
C15	H31	1.090183
C15	H32	1.091998
C15	H33	1.090077
C16	H35	1.091113
C16	H36	1.090076
C16	H34	1.090149
C17	H38	1.091370
C17	H37	1.090150
C17	H39	1.089679
C18	H41	1.090163
C18	H42	1.090716
C18	H40	1.091180
C19	H43	1.081082
C19	C21	1.384430
C20	C22	1.386634
C20	H44	1.081460
C21	C23	1.389177
C21	H45	1.081777
C22	H46	1.081476
C22	C23	1.387432
C23	H47	1.081807

Solvation input


CPCM Dielectric	-0.04163992Eh
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	-2439.77660122	Eh
Nuclear Repulsion	3042.41143047	Eh
Electronic Energy	-5482.18803170	Eh
One Electron Energy	-9412.01533416	Eh
Two Electron Energy	3929.82730246	Eh
Potential Energy	-4872.50985168	Eh
Kinetic Energy	2432.73325046	Eh
Virial Ratio	2.00289524
Dispersion correction	-0.033607595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.97550	-9.34388	0.63163
y	-14.86423	12.25640	-2.60783
z	-2.14168	3.60126	1.45957
μ [Debye]			7.76397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77660122	Eh
Final Single Point Energy	-2439.81020882
CPCM Dielectric	-0.04163992	Eh
Nuclear Repulsion	3042.41143047	Eh
Dispersion correction	-0.033607595	Eh

Report data

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