Disulfoton_CONF535_octanol

Title:	Disulfoton_CONF535_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384611
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_CONF535_octanol
S	0.080250	-1.440525	-1.019522
S	-2.984394	-0.029564	-1.117203
S	0.982649	-0.887602	2.220398
P	1.040833	-0.250490	0.405470
O	2.472158	-0.095680	-0.294796
O	0.457022	1.228338	0.295021
C	-1.372807	-2.012168	-0.078322
C	-2.352117	-0.930867	0.324009
C	3.456034	-1.149485	-0.255225
C	0.413450	1.983903	-0.934530
C	-4.099910	1.130665	-0.275654
C	4.477493	-0.891182	0.822081
C	1.526340	3.000372	-0.985991
C	-3.388602	2.273525	0.422039
H	-1.019475	-2.539602	0.808012
H	-1.845600	-2.747737	-0.731234
H	-1.891840	-0.241969	1.033243
H	-3.186191	-1.414829	0.838886
H	2.973724	-2.119031	-0.112334
H	3.917609	-1.157275	-1.241541
H	0.443554	1.317382	-1.799232
H	-0.559347	2.473397	-0.940762
H	-4.762079	1.514580	-1.053538
H	-4.728120	0.571175	0.420911
H	5.243633	-1.666836	0.781210
H	4.969882	0.071088	0.683824
H	4.027699	-0.915073	1.813898
H	1.406536	3.609787	-1.883060
H	1.496552	3.669550	-0.125569
H	2.510104	2.534314	-1.030177
H	-2.688028	1.920544	1.179340
H	-2.836010	2.886976	-0.289377
H	-4.113946	2.917201	0.924419

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	1.823186
S1	P4	2.090336
S2	C8	1.813619
S2	C11	1.816236
S3	P4	1.924386
P4	O5	1.600947
P4	O6	1.593727
O5	C9	1.442249
O6	C10	1.443805
C7	C8	1.513318
C7	H16	1.091279
C7	H15	1.090238
C8	H17	1.090618
C8	H18	1.093159
C9	H20	1.089005
C9	H19	1.092273
C9	C12	1.506880
C10	C13	1.508105
C10	H21	1.092184
C10	H22	1.089026
C11	H24	1.092190
C11	C14	1.516200
C11	H23	1.091312
C12	H25	1.091000
C12	H27	1.089305
C12	H26	1.089736
C13	H29	1.090419
C13	H28	1.091088
C13	H30	1.089474
C14	H31	1.090369
C14	H33	1.092167
C14	H32	1.089859

Solvation input


CPCM Dielectric	-0.01697116Eh
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	-2002.88261040	Eh
Nuclear Repulsion	1568.81052770	Eh
Electronic Energy	-3571.69313810	Eh
One Electron Energy	-5881.31346433	Eh
Two Electron Energy	2309.62032623	Eh
Potential Energy	-4000.74047770	Eh
Kinetic Energy	1997.85786730	Eh
Virial Ratio	2.00251507
Dispersion correction	-0.016215796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.47928	1.23365	-0.24562
y	11.16594	-10.91493	0.25100
z	-1.22552	0.32049	-0.90503
μ [Debye]			2.46753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8826104	Eh
Final Single Point Energy	-2002.89882619
CPCM Dielectric	-0.01697116	Eh
Nuclear Repulsion	1568.8105277	Eh
Dispersion correction	-0.016215796	Eh

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