Disulfoton_CONF124_octanol

Title:	Disulfoton_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384683
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_CONF124_octanol
S	-0.082813	0.439469	-1.822861
S	-3.612636	-1.578203	-0.019770
S	0.112402	1.512321	1.427062
P	0.987555	0.628660	-0.042163
O	1.429198	-0.893112	0.230433
O	2.305432	1.408550	-0.496528
C	-1.765821	0.106740	-1.183683
C	-1.927980	-1.294422	-0.630072
C	1.906504	-1.321147	1.522304
C	3.205574	0.930440	-1.521927
C	-3.534884	-0.756225	1.602928
C	3.246479	-0.729646	1.887386
C	3.180304	1.858690	-2.710431
C	-2.753362	-1.528977	2.646661
H	-2.416302	0.261079	-2.045301
H	-2.001089	0.876325	-0.447960
H	-1.219918	-1.498720	0.172079
H	-1.747264	-2.034546	-1.410155
H	1.155093	-1.083648	2.278404
H	1.972153	-2.405080	1.445436
H	4.196567	0.907322	-1.068859
H	2.961532	-0.092342	-1.817908
H	-3.133052	0.250555	1.477689
H	-4.574754	-0.638781	1.913040
H	4.005750	-0.958264	1.138875
H	3.199483	0.350712	2.023129
H	3.573626	-1.160541	2.833983
H	3.915126	1.519915	-3.441283
H	2.206459	1.870699	-3.200249
H	3.437553	2.878973	-2.425624
H	-1.711645	-1.667038	2.357304
H	-2.755967	-0.987659	3.594393
H	-3.186634	-2.513005	2.820370

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	P4	2.086233
S1	C7	1.830785
S2	C11	1.820671
S2	C8	1.814130
S3	P4	1.924934
P4	O6	1.597334
P4	O5	1.607839
O5	C9	1.442209
O6	C10	1.445783
C7	H16	1.090367
C7	H15	1.090565
C7	C8	1.515268
C8	H18	1.090400
C8	H17	1.089282
C9	C12	1.509533
C9	H19	1.092113
C9	H20	1.088636
C10	H21	1.089895
C10	C13	1.508253
C10	H22	1.092357
C11	H23	1.091219
C11	H24	1.091463
C11	C14	1.515685
C12	H26	1.089866
C12	H27	1.090294
C12	H25	1.090425
C13	H30	1.090078
C13	H28	1.090356
C13	H29	1.090156
C14	H31	1.089937
C14	H32	1.091434
C14	H33	1.089133

Solvation input


CPCM Dielectric	-0.01806561Eh
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	-2002.88371906	Eh
Nuclear Repulsion	1549.42136386	Eh
Electronic Energy	-3552.30508292	Eh
One Electron Energy	-5841.95886118	Eh
Two Electron Energy	2289.65377826	Eh
Potential Energy	-4000.72401681	Eh
Kinetic Energy	1997.84029775	Eh
Virial Ratio	2.00252444
Dispersion correction	-0.016532012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53688	-5.08346	1.45342
y	-6.35203	5.35690	-0.99513
z	5.44572	-5.74532	-0.29960
μ [Debye]			4.54157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88371906	Eh
Final Single Point Energy	-2002.90025107
CPCM Dielectric	-0.01806561	Eh
Nuclear Repulsion	1549.42136386	Eh
Dispersion correction	-0.016532012	Eh

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