bensulide_CONF293_water

Title:	bensulide_CONF293_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379672
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_CONF293_water
S	-3.267804	0.391260	0.899967
S	0.428135	1.608366	-0.162306
S	3.196415	0.585856	1.562428
P	1.781433	0.111393	0.336309
O	2.223384	-0.372755	-1.123484
O	0.820628	-1.071664	0.812595
O	-4.618980	0.903459	0.714798
O	-3.055033	-0.812907	1.690223
N	-2.434260	1.598712	1.618599
C	-1.112883	1.445955	2.205960
C	-0.024788	2.225067	1.492242
C	3.489718	-0.033352	-1.746482
C	1.280169	-2.233520	1.554883
C	-2.577870	0.119680	-0.709672
C	3.405205	1.340327	-2.375046
C	3.778026	-1.127791	-2.748179
C	2.262463	-3.052359	0.743613
C	0.034803	-3.013626	1.909503
C	-1.859448	-1.034354	-0.972478
C	-2.727959	1.117024	-1.666082
C	-1.252356	-1.179184	-2.212290
C	-2.124707	0.956567	-2.900909
C	-1.380041	-0.185896	-3.171103
H	-0.860695	0.390507	2.276857
H	-1.153596	1.816750	3.232120
H	-0.333098	3.260684	1.338679
H	0.873264	2.253125	2.111549
H	4.260945	-0.037132	-0.971856
H	1.764380	-1.873457	2.466348
H	-2.670444	2.524337	1.276998
H	2.609983	1.385519	-3.120772
H	4.347524	1.572595	-2.871522
H	3.226994	2.116693	-1.630102
H	3.027053	-1.154869	-3.539324
H	4.747685	-0.947867	-3.211905
H	3.815547	-2.106107	-2.268125
H	3.195723	-2.518193	0.562497
H	1.834506	-3.350662	-0.214357
H	2.513428	-3.958379	1.295496
H	-0.454782	-3.405471	1.016178
H	0.303496	-3.858860	2.542484
H	-0.680727	-2.400337	2.457163
H	-1.764778	-1.814476	-0.230991
H	-3.295290	2.015080	-1.456772
H	-0.682302	-2.073280	-2.426346
H	-2.231754	1.726497	-3.653012
H	-0.903966	-0.302157	-4.135816

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	1.456816
S1	N9	1.633759
S1	C14	1.772203
S1	O8	1.455951
S2	P4	2.078692
S2	C11	1.822907
S3	P4	1.931491
P4	O5	1.600224
P4	O6	1.596752
O5	C12	1.451524
O6	C13	1.453299
N9	H30	1.014522
N9	C10	1.454086
C10	C11	1.516694
C10	H25	1.091857
C10	H24	1.087472
C11	H26	1.091393
C11	H27	1.091250
C12	C15	1.513020
C12	H28	1.093092
C12	C16	1.511395
C13	C18	1.511707
C13	C17	1.514450
C13	H29	1.093103
C14	C19	1.384555
C14	C20	1.389943
C15	H32	1.090138
C15	H33	1.090617
C15	H31	1.091113
C16	H35	1.089795
C16	H36	1.090395
C16	H34	1.091148
C17	H39	1.090152
C17	H37	1.090463
C17	H38	1.090797
C18	H41	1.089624
C18	H42	1.089972
C18	H40	1.091451
C19	C21	1.388045
C19	H43	1.080442
C20	C22	1.383639
C20	H44	1.082672
C21	H45	1.081753
C21	C23	1.386451
C22	H46	1.081624
C22	C23	1.390235
C23	H47	1.082051

Solvation input


CPCM Dielectric	-0.04505221Eh
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	-2439.77542017	Eh
Nuclear Repulsion	3016.65471352	Eh
Electronic Energy	-5456.43013369	Eh
One Electron Energy	-9361.30864068	Eh
Two Electron Energy	3904.87850699	Eh
Potential Energy	-4872.50841318	Eh
Kinetic Energy	2432.73299301	Eh
Virial Ratio	2.00289486
Dispersion correction	-0.032724454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.78089	-16.45211	2.32878
y	-11.36592	11.99772	0.63180
z	-9.12424	7.45985	-1.66439
μ [Debye]			7.45080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.77542017	Eh
Final Single Point Energy	-2439.80814462
CPCM Dielectric	-0.04505221	Eh
Nuclear Repulsion	3016.65471352	Eh
Dispersion correction	-0.032724454	Eh

Report data

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