bensulide_CONF398_octanol

Title:	bensulide_CONF398_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379680
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_CONF398_octanol
S	-2.013078	2.522206	-0.584866
S	-0.246393	-0.354536	1.547404
S	3.162800	-0.347050	1.611794
P	1.565895	-0.681083	0.579955
O	1.434707	0.141803	-0.779861
O	1.327629	-2.176021	0.064131
O	-1.516807	2.979129	-1.873277
O	-3.113754	3.213385	0.067992
N	-0.734140	2.591513	0.433323
C	-0.864741	2.350995	1.858080
C	0.038832	1.246467	2.377077
C	2.568900	0.559026	-1.588082
C	1.437890	-3.315315	0.959367
C	-2.472114	0.817687	-0.741294
C	1.997064	1.428807	-2.685179
C	3.326537	-0.633788	-2.132469
C	2.701647	-4.071768	0.617864
C	0.182703	-4.140609	0.790289
C	-3.428963	0.287029	0.112609
C	-1.792477	0.020410	-1.652119
C	-3.693597	-1.073532	0.061700
C	-2.061961	-1.337645	-1.688406
C	-3.005795	-1.884988	-0.828749
H	-1.903409	2.129622	2.103150
H	-0.610939	3.261580	2.407131
H	1.092879	1.514825	2.285111
H	-0.157288	1.103515	3.439460
H	3.228443	1.153525	-0.949992
H	1.499475	-2.957299	1.992109
H	0.155292	2.367117	0.002228
H	2.809988	1.840944	-3.282916
H	1.424271	2.265282	-2.282745
H	1.350490	0.855287	-3.351899
H	3.800441	-1.216511	-1.342014
H	2.675291	-1.291215	-2.710201
H	4.121069	-0.283613	-2.792480
H	2.683539	-4.428044	-0.413670
H	2.801161	-4.938749	1.271603
H	3.585827	-3.448922	0.755955
H	0.079638	-4.501186	-0.234701
H	0.220764	-5.008480	1.449171
H	-0.710304	-3.568897	1.046612
H	-3.966604	0.914938	0.810177
H	-1.061956	0.444125	-2.327594
H	-4.438126	-1.498578	0.721832
H	-1.536618	-1.968891	-2.392761
H	-3.210441	-2.947399	-0.859713

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	1.454327
S1	N9	1.636214
S1	O8	1.454455
S1	C14	1.772165
S2	C11	1.825629
S2	P4	2.080139
S3	P4	1.930382
P4	O5	1.594820
P4	O6	1.599276
O5	C12	1.453853
O6	C13	1.453133
N9	H30	1.013551
N9	C10	1.450806
C10	H25	1.093178
C10	H24	1.089907
C10	C11	1.518481
C11	H27	1.089750
C11	H26	1.091553
C12	C16	1.514324
C12	H28	1.093428
C12	C15	1.512328
C13	H29	1.094771
C13	C18	1.511685
C13	C17	1.511928
C14	C20	1.388222
C14	C19	1.387915
C15	H31	1.089950
C15	H32	1.090750
C15	H33	1.091558
C16	H36	1.090650
C16	H34	1.090399
C16	H35	1.090920
C17	H39	1.090312
C17	H37	1.091477
C17	H38	1.090382
C18	H41	1.090309
C18	H40	1.091441
C18	H42	1.090879
C19	C21	1.386993
C19	H43	1.081632
C20	H44	1.081417
C20	C22	1.385010
C21	H45	1.082017
C21	C23	1.387239
C22	H46	1.081930
C22	C23	1.389035
C23	H47	1.082384

Solvation input


CPCM Dielectric	-0.03568800Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2439.78272644	Eh
Nuclear Repulsion	3018.16408229	Eh
Electronic Energy	-5457.94680873	Eh
One Electron Energy	-9363.54590226	Eh
Two Electron Energy	3905.59909353	Eh
Potential Energy	-4872.50336161	Eh
Kinetic Energy	2432.72063517	Eh
Virial Ratio	2.00290296
Dispersion correction	-0.032654470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13158	-11.33707	0.79451
y	-18.47061	15.82833	-2.64229
z	-5.37723	6.19313	0.81591
μ [Debye]			7.31341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2439.78272644	Eh
Final Single Point Energy	-2439.81538091
CPCM Dielectric	-0.035688	Eh
Nuclear Repulsion	3018.16408229	Eh
Dispersion correction	-0.032654470	Eh

Report data

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