bensulide_CONF66_water

Title:	bensulide_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379664
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_CONF66_water
S	-1.897010	2.619262	0.665112
S	1.160515	0.453733	-2.248901
S	-0.190692	-2.041472	-0.345059
P	1.301704	-0.859223	-0.637057
O	1.701596	0.092894	0.583571
O	2.716742	-1.530463	-0.973785
O	-3.000951	3.296629	-0.000786
O	-1.325097	3.193003	1.874110
N	-0.668041	2.542514	-0.412910
C	-0.879353	2.306698	-1.830630
C	-0.612167	0.892168	-2.307673
C	1.564902	-0.327418	1.972771
C	2.817917	-2.618854	-1.934761
C	-2.445185	0.978275	1.057140
C	1.749640	0.917706	2.807353
C	2.563539	-1.413230	2.314601
C	3.027956	-3.908473	-1.174407
C	3.953730	-2.287287	-2.873820
C	-3.299486	0.326052	0.175307
C	-2.037647	0.381415	2.242559
C	-3.736897	-0.950839	0.484969
C	-2.490930	-0.894762	2.542529
C	-3.336611	-1.559374	1.667384
H	-0.251484	3.007710	-2.382755
H	-1.905770	2.567300	-2.084990
H	-1.182225	0.141531	-1.756474
H	-0.899873	0.815594	-3.356188
H	0.549491	-0.709810	2.103150
H	1.885276	-2.680164	-2.504007
H	0.198466	2.188509	-0.016457
H	2.764370	1.309290	2.723046
H	1.569477	0.678347	3.855247
H	1.048969	1.701227	2.520257
H	2.379253	-2.334463	1.760761
H	3.587545	-1.089183	2.124672
H	2.478947	-1.654579	3.374492
H	2.182528	-4.125248	-0.521203
H	3.935999	-3.866887	-0.570840
H	3.127928	-4.736680	-1.876399
H	3.770701	-1.354512	-3.407885
H	4.900830	-2.203062	-2.338678
H	4.056671	-3.079153	-3.615568
H	-3.628467	0.798470	-0.741004
H	-1.384279	0.895887	2.934177
H	-4.400385	-1.466816	-0.195781
H	-2.182475	-1.365161	3.466435
H	-3.687737	-2.554255	1.907595

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	O8	1.455314
S1	O7	1.456342
S1	C14	1.773984
S1	N9	1.636578
S2	P4	2.083706
S2	C11	1.827042
S3	P4	1.926193
P4	O6	1.601962
P4	O5	1.598866
O5	C12	1.457815
O6	C13	1.455440
N9	H30	1.016528
N9	C10	1.452650
C10	H25	1.089103
C10	H24	1.091091
C10	C11	1.516527
C11	H27	1.089964
C11	H26	1.091899
C12	H28	1.092832
C12	C15	1.510294
C12	C16	1.514302
C13	C18	1.510576
C13	H29	1.094358
C13	C17	1.511745
C14	C20	1.388361
C14	C19	1.390271
C15	H31	1.090927
C15	H33	1.089619
C15	H32	1.089878
C16	H35	1.090719
C16	H36	1.090309
C16	H34	1.090583
C17	H39	1.090282
C17	H38	1.091130
C17	H37	1.090145
C18	H41	1.091086
C18	H42	1.089880
C18	H40	1.090318
C19	C21	1.384799
C19	H43	1.082143
C20	C22	1.387110
C20	H44	1.081622
C21	C23	1.388758
C21	H45	1.081605
C22	H46	1.081676
C22	C23	1.386638
C23	H47	1.082025

Solvation input


CPCM Dielectric	-0.03993511Eh
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	-2439.77676456	Eh
Nuclear Repulsion	2988.29341693	Eh
Electronic Energy	-5428.07018149	Eh
One Electron Energy	-9303.91741525	Eh
Two Electron Energy	3875.84723377	Eh
Potential Energy	-4872.48882527	Eh
Kinetic Energy	2432.71206071	Eh
Virial Ratio	2.00290404
Dispersion correction	-0.032405020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.48536	-16.38616	1.09920
y	-17.41442	14.56388	-2.85054
z	1.98341	-2.97806	-0.99465
μ [Debye]			8.16671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77676456	Eh
Final Single Point Energy	-2439.80916958
CPCM Dielectric	-0.03993511	Eh
Nuclear Repulsion	2988.29341693	Eh
Dispersion correction	-0.032405020	Eh

Report data

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