Disulfoton_CONF646_octanol

Title:	Disulfoton_CONF646_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384600
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_CONF646_octanol
S	-0.100015	0.211629	-1.895276
S	-3.557017	-1.613667	0.220880
S	0.154287	1.563456	1.245899
P	1.020650	0.605777	-0.181187
O	1.577698	-0.853068	0.202520
O	2.267624	1.423338	-0.762403
C	-1.759898	-0.064003	-1.172386
C	-1.904222	-1.411515	-0.495207
C	2.126976	-1.131309	1.508087
C	3.083082	0.951735	-1.857417
C	-3.342337	-0.691891	1.773679
C	3.439084	-0.431788	1.764159
C	4.378197	1.720179	-1.840377
C	-4.661821	-0.614888	2.516136
H	-2.437829	0.014138	-2.022696
H	-1.974439	0.765233	-0.499033
H	-1.164203	-1.551539	0.294253
H	-1.763102	-2.217598	-1.216125
H	1.388965	-0.870340	2.269392
H	2.256784	-2.212477	1.524546
H	3.268504	-0.119909	-1.761317
H	2.547728	1.122655	-2.794690
H	-2.588737	-1.196360	2.381195
H	-2.972248	0.310875	1.555816
H	3.328465	0.650927	1.828565
H	3.836102	-0.773867	2.720945
H	4.178114	-0.665960	0.997388
H	4.997762	1.395499	-2.676845
H	4.209506	2.792062	-1.947118
H	4.936076	1.543452	-0.920283
H	-4.524316	-0.082049	3.457829
H	-5.416724	-0.079541	1.939508
H	-5.053690	-1.605183	2.751703

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	2.085508
S1	C7	1.831326
S2	C11	1.818500
S2	C8	1.812561
S3	P4	1.924658
P4	O5	1.608031
P4	O6	1.600363
O5	C9	1.443478
O6	C10	1.444450
C7	H16	1.089525
C7	H15	1.090286
C7	C8	1.514988
C8	H18	1.090600
C8	H17	1.091092
C9	H20	1.089057
C9	C12	1.508817
C9	H19	1.091948
C10	C13	1.506028
C10	H22	1.092840
C10	H21	1.091805
C11	C14	1.515985
C11	H23	1.091548
C11	H24	1.090857
C12	H25	1.090255
C12	H26	1.090908
C12	H27	1.090385
C13	H30	1.090429
C13	H29	1.090313
C13	H28	1.090393
C14	H31	1.090693
C14	H33	1.090751
C14	H32	1.090401

Solvation input


CPCM Dielectric	-0.01795243Eh
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	-2002.88453547	Eh
Nuclear Repulsion	1525.10461414	Eh
Electronic Energy	-3527.98914961	Eh
One Electron Energy	-5793.39316951	Eh
Two Electron Energy	2265.40401990	Eh
Potential Energy	-4000.72151197	Eh
Kinetic Energy	1997.83697650	Eh
Virial Ratio	2.00252651
Dispersion correction	-0.015251218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.60044	-4.10925	1.49119
y	-3.77041	2.85764	-0.91277
z	7.19129	-7.45003	-0.25874
μ [Debye]			4.49241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.88453547	Eh
Final Single Point Energy	-2002.89978669
CPCM Dielectric	-0.01795243	Eh
Nuclear Repulsion	1525.10461414	Eh
Dispersion correction	-0.015251218	Eh

Report data

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