bensulide_CONF633_water

Title:	bensulide_CONF633_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379665
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_CONF633_water
S	-2.548087	1.956974	0.615049
S	1.777261	1.350121	-1.306373
S	0.773973	-0.090828	1.665735
P	1.721423	-0.280612	-0.015155
O	3.286933	-0.573211	0.114437
O	1.198505	-1.427194	-0.991017
O	-3.488889	2.751914	-0.162438
O	-2.555310	2.040387	2.067661
N	-1.048525	2.427980	0.146604
C	-0.717851	2.618733	-1.258018
C	0.047325	1.477530	-1.897784
C	4.080270	-0.251820	1.290471
C	0.640039	-2.685168	-0.509611
C	-2.801618	0.256294	0.176020
C	4.394111	1.227309	1.313438
C	5.314936	-1.119925	1.221924
C	1.702339	-3.517987	0.174900
C	0.053559	-3.370649	-1.721071
C	-3.135064	-0.063780	-1.135529
C	-2.665663	-0.727642	1.145542
C	-3.315506	-1.394300	-1.478404
C	-2.862302	-2.054191	0.790986
C	-3.182325	-2.388081	-0.516758
H	-0.147655	3.543330	-1.349719
H	-1.633470	2.778537	-1.826432
H	-0.456713	0.518927	-1.781856
H	0.130702	1.665271	-2.967934
H	3.496441	-0.518417	2.174680
H	-0.156050	-2.442104	0.198747
H	-0.318425	1.997169	0.712803
H	5.021120	1.452346	2.176173
H	3.490683	1.832467	1.402233
H	4.933287	1.533210	0.415825
H	5.918264	-0.891227	0.342331
H	5.928098	-0.942789	2.105138
H	5.056310	-2.178914	1.203374
H	2.549699	-3.703352	-0.486301
H	1.275561	-4.481786	0.453191
H	2.067685	-3.050966	1.090382
H	-0.684133	-2.742030	-2.219713
H	0.828566	-3.638842	-2.440839
H	-0.446738	-4.287172	-1.409330
H	-3.254973	0.703448	-1.889118
H	-2.415678	-0.477471	2.166099
H	-3.568440	-1.653404	-2.497396
H	-2.762016	-2.826500	1.541573
H	-3.327424	-3.425040	-0.789023

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	1.456545
S1	N9	1.640114
S1	O8	1.455023
S1	C14	1.774637
S2	C11	1.832670
S2	P4	2.080782
S3	P4	1.938832
P4	O5	1.597883
P4	O6	1.593863
O5	C12	1.454556
O6	C13	1.458127
N9	H30	1.019424
N9	C10	1.455574
C10	C11	1.515632
C10	H24	1.090143
C10	H25	1.089491
C11	H27	1.089688
C11	H26	1.089226
C12	H28	1.092591
C12	C15	1.512232
C12	C16	1.510862
C13	C17	1.513481
C13	C18	1.510456
C13	H29	1.092982
C14	C19	1.390609
C14	C20	1.388015
C15	H31	1.089997
C15	H32	1.091001
C15	H33	1.090869
C16	H34	1.090867
C16	H36	1.090270
C16	H35	1.089684
C17	H39	1.090731
C17	H38	1.090181
C17	H37	1.090672
C18	H41	1.091160
C18	H40	1.089952
C18	H42	1.089722
C19	H43	1.082087
C19	C21	1.385787
C20	H44	1.080099
C20	C22	1.387123
C21	C23	1.389281
C21	H45	1.081414
C22	C23	1.387116
C22	H46	1.081619
C23	H47	1.081881

Solvation input


CPCM Dielectric	-0.04335626Eh
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	-2439.77606040	Eh
Nuclear Repulsion	2988.63760705	Eh
Electronic Energy	-5428.41366745	Eh
One Electron Energy	-9304.70814071	Eh
Two Electron Energy	3876.29447327	Eh
Potential Energy	-4872.50661048	Eh
Kinetic Energy	2432.73055008	Eh
Virial Ratio	2.00289613
Dispersion correction	-0.032179442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.29593	-16.26744	2.02849
y	-20.12518	16.95609	-3.16909
z	-4.35422	2.23667	-2.11755
μ [Debye]			10.97454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.7760604	Eh
Final Single Point Energy	-2439.80823984
CPCM Dielectric	-0.04335626	Eh
Nuclear Repulsion	2988.63760705	Eh
Dispersion correction	-0.032179442	Eh

Report data

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