Disulfoton_CONF785_water

Title:	Disulfoton_CONF785_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384417
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_CONF785_water
S	0.542702	-1.141338	-1.008345
S	-3.804810	-0.578622	-0.397266
S	0.128424	1.155498	1.502497
P	1.345313	0.310281	0.274456
O	2.570863	-0.376060	1.027700
O	2.116976	1.278063	-0.746561
C	-1.159470	-1.351438	-0.370029
C	-2.114917	-0.369990	-1.017025
C	3.577709	-1.158242	0.341422
C	1.382789	2.123614	-1.653014
C	-3.705657	0.362262	1.157414
C	3.537765	-2.583105	0.828935
C	2.348813	3.092138	-2.284381
C	-4.969718	0.147117	1.968191
H	-1.142300	-1.260998	0.714898
H	-1.426953	-2.378584	-0.616780
H	-2.149648	-0.530781	-2.094786
H	-1.794842	0.659143	-0.848954
H	3.443131	-1.114400	-0.741762
H	4.534946	-0.688279	0.565714
H	0.898054	1.502657	-2.409306
H	0.603526	2.656711	-1.103533
H	-2.831238	0.037193	1.723309
H	-3.572638	1.419892	0.922598
H	2.591859	-3.064230	0.579358
H	4.338769	-3.146345	0.349436
H	3.687511	-2.641393	1.907184
H	3.130835	2.575005	-2.840440
H	1.806680	3.727644	-2.984435
H	2.814346	3.736439	-1.538845
H	-5.087041	-0.898565	2.255040
H	-4.928553	0.740607	2.881970
H	-5.861799	0.449441	1.417173

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	1.830022
S1	P4	2.096893
S2	C8	1.812006
S2	C11	1.819924
S3	P4	1.924395
P4	O6	1.604538
P4	O5	1.593867
O5	C9	1.447938
O6	C10	1.440710
C7	H15	1.088825
C7	H16	1.089707
C7	C8	1.514834
C8	H17	1.090243
C8	H18	1.090784
C9	H19	1.092392
C9	H20	1.089713
C9	C12	1.506486
C10	H22	1.092416
C10	C13	1.506607
C10	H21	1.092032
C11	H23	1.091108
C11	H24	1.091519
C11	C14	1.517069
C12	H25	1.090187
C12	H27	1.090157
C12	H26	1.090305
C13	H30	1.089802
C13	H29	1.089886
C13	H28	1.090040
C14	H33	1.091251
C14	H32	1.090375
C14	H31	1.090641

Solvation input


CPCM Dielectric	-0.01998377Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87228229	Eh
Nuclear Repulsion	1516.32475762	Eh
Electronic Energy	-3519.19703991	Eh
One Electron Energy	-5775.83300570	Eh
Two Electron Energy	2256.63596578	Eh
Potential Energy	-4000.71961382	Eh
Kinetic Energy	1997.84733153	Eh
Virial Ratio	2.00251518
Dispersion correction	-0.014476903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.05233	2.99749	0.94516
y	0.75367	-1.08924	-0.33557
z	-2.10621	0.78801	-1.31820
μ [Debye]			4.21017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87228229	Eh
Final Single Point Energy	-2002.8867592
CPCM Dielectric	-0.01998377	Eh
Nuclear Repulsion	1516.32475762	Eh
Dispersion correction	-0.014476903	Eh

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