Disulfoton_CONF324_octanol

Title:	Disulfoton_CONF324_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384649
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_CONF324_octanol
S	0.289720	-1.031554	-1.482037
S	-3.944552	-0.139659	-0.511040
S	0.199697	-0.198541	1.857075
P	1.179421	-0.181363	0.198784
O	2.533088	-1.032538	0.135456
O	1.552781	1.326858	-0.186535
C	-1.339413	-0.184232	-1.411909
C	-2.379547	-1.036224	-0.710939
C	3.386394	-1.210172	1.282346
C	2.301036	1.678168	-1.369362
C	-3.577440	0.832477	0.983540
C	4.097686	0.057871	1.688439
C	1.423528	2.406371	-2.356447
C	-3.642238	0.023269	2.263348
H	-1.622227	0.001659	-2.447672
H	-1.215937	0.787916	-0.934499
H	-2.024756	-1.372218	0.263372
H	-2.600295	-1.926916	-1.300715
H	2.797386	-1.611749	2.109578
H	4.100039	-1.973588	0.977128
H	3.115863	2.317908	-1.029250
H	2.751857	0.795778	-1.828680
H	-2.603708	1.311845	0.868840
H	-4.319692	1.632727	0.997966
H	3.411578	0.809339	2.080146
H	4.810110	-0.178035	2.480111
H	4.656550	0.489831	0.857458
H	0.641804	1.760916	-2.758047
H	0.956342	3.283135	-1.906977
H	2.034875	2.746812	-3.193351
H	-3.371868	0.646611	3.118172
H	-4.645671	-0.366629	2.434272
H	-2.950142	-0.818761	2.246146

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	1.837647
S1	P4	2.083159
S2	C11	1.820327
S2	C8	1.814671
S3	P4	1.926158
P4	O5	1.600289
P4	O6	1.600812
O5	C9	1.440500
O6	C10	1.443047
C7	C8	1.516288
C7	H15	1.089653
C7	H16	1.090063
C8	H17	1.089977
C8	H18	1.090824
C9	C12	1.509563
C9	H19	1.092020
C9	H20	1.088692
C10	H22	1.092165
C10	H21	1.090361
C10	C13	1.508190
C11	C14	1.515561
C11	H24	1.091580
C11	H23	1.091377
C12	H26	1.090846
C12	H27	1.090618
C12	H25	1.090359
C13	H28	1.090407
C13	H30	1.090896
C13	H29	1.090413
C14	H31	1.091961
C14	H33	1.090095
C14	H32	1.090006

Solvation input


CPCM Dielectric	-0.01726763Eh
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	-2002.88415800	Eh
Nuclear Repulsion	1546.66380769	Eh
Electronic Energy	-3549.54796569	Eh
One Electron Energy	-5836.59976435	Eh
Two Electron Energy	2287.05179866	Eh
Potential Energy	-4000.72532210	Eh
Kinetic Energy	1997.84116410	Eh
Virial Ratio	2.00252422
Dispersion correction	-0.016558488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.88922	-1.14623	1.74298
y	8.37047	-7.72545	0.64502
z	2.15109	-2.94883	-0.79773
μ [Debye]			5.14073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.884158	Eh
Final Single Point Energy	-2002.90071649
CPCM Dielectric	-0.01726763	Eh
Nuclear Repulsion	1546.66380769	Eh
Dispersion correction	-0.016558488	Eh

Report data

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