Disulfoton_CONF1126_octanol

Title:	Disulfoton_CONF1126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384696
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF1126_octanol
S	0.026433	-0.166189	-1.352079
S	-3.421367	-0.438730	1.436436
S	0.998532	1.314860	1.559018
P	1.566262	0.499656	-0.092158
O	2.598042	-0.712797	0.003990
O	2.479810	1.392015	-1.060028
C	-1.501859	0.230864	-0.427430
C	-1.854141	-0.821294	0.604412
C	2.571174	-1.712589	1.034898
C	1.993274	2.637809	-1.582714
C	-4.625956	-1.069891	0.227572
C	1.604129	-2.833367	0.735849
C	3.127817	3.319309	-2.304545
C	-4.783680	-2.577351	0.255968
H	-2.265202	0.297355	-1.203777
H	-1.397743	1.216133	0.023164
H	-1.094668	-0.852237	1.386093
H	-1.907361	-1.815362	0.158243
H	3.591524	-2.090489	1.081133
H	2.347576	-1.245716	1.996590
H	1.159551	2.444892	-2.262212
H	1.624084	3.262113	-0.765226
H	-5.569644	-0.582887	0.479841
H	-4.354078	-0.716866	-0.768802
H	0.565322	-2.508363	0.778437
H	1.788867	-3.272970	-0.244797
H	1.734731	-3.617194	1.483222
H	3.495475	2.716655	-3.135988
H	2.773155	4.266990	-2.710481
H	3.959123	3.533344	-1.632532
H	-5.137938	-2.918178	1.228804
H	-5.508949	-2.896036	-0.495638
H	-3.845094	-3.089533	0.040512

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	C7	1.829837
S1	P4	2.098052
S2	C8	1.815163
S2	C11	1.819547
S3	P4	1.926981
P4	O6	1.602388
P4	O5	1.594947
O5	C9	1.436342
O6	C10	1.435939
C7	C8	1.515202
C7	H16	1.088407
C7	H15	1.090792
C8	H17	1.090313
C8	H18	1.090903
C9	H20	1.092162
C9	H19	1.089064
C9	C12	1.510215
C10	H21	1.092716
C10	H22	1.092860
C10	C13	1.507538
C11	C14	1.515955
C11	H23	1.091494
C11	H24	1.091469
C12	H26	1.090434
C12	H27	1.090875
C12	H25	1.089294
C13	H28	1.090716
C13	H29	1.090261
C13	H30	1.090175
C14	H31	1.089987
C14	H33	1.090732
C14	H32	1.092010

Solvation input


CPCM Dielectric	-0.01834944Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.88389022	Eh
Nuclear Repulsion	1508.91142578	Eh
Electronic Energy	-3511.79531600	Eh
One Electron Energy	-5760.98565153	Eh
Two Electron Energy	2249.19033553	Eh
Potential Energy	-4000.72694286	Eh
Kinetic Energy	1997.84305264	Eh
Virial Ratio	2.00252314
Dispersion correction	-0.014575953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99286	8.33101	-0.66185
y	-8.28307	7.47906	-0.80401
z	-4.92931	3.62760	-1.30171
μ [Debye]			4.23721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88389022	Eh
Final Single Point Energy	-2002.89846618
CPCM Dielectric	-0.01834944	Eh
Nuclear Repulsion	1508.91142578	Eh
Dispersion correction	-0.014575953	Eh

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