Disulfoton_CONF975_water

Title:	Disulfoton_CONF975_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384393
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_CONF975_water
S	-0.023168	-0.105007	-1.433672
S	-3.346565	-0.361346	1.491132
S	1.147675	1.433983	1.381731
P	1.586570	0.426430	-0.200954
O	2.394119	-0.934915	0.036712
O	2.637594	1.074307	-1.217205
C	-1.490037	0.313197	-0.428032
C	-1.830800	-0.762874	0.580976
C	1.820409	-1.990782	0.829511
C	2.747213	2.502654	-1.385807
C	-4.622422	-0.803132	0.273769
C	2.880944	-3.033172	1.068702
C	1.557373	3.114835	-2.082872
C	-4.832033	-2.296045	0.121833
H	-2.285185	0.436494	-1.164336
H	-1.324270	1.277292	0.050246
H	-1.041476	-0.849054	1.328894
H	-1.933590	-1.736917	0.101282
H	1.459626	-1.583329	1.777200
H	0.966193	-2.416029	0.296279
H	2.909369	2.966829	-0.411397
H	3.652166	2.637568	-1.975381
H	-5.535236	-0.322677	0.629211
H	-4.381297	-0.337985	-0.683290
H	3.725693	-2.624562	1.622763
H	2.454826	-3.843762	1.659531
H	3.246307	-3.458163	0.134028
H	1.769295	4.168391	-2.268791
H	1.360497	2.638362	-3.042533
H	0.652923	3.064075	-1.476037
H	-3.927765	-2.801567	-0.218629
H	-5.138182	-2.749708	1.064053
H	-5.612654	-2.492196	-0.615691

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	1.826995
S1	P4	2.096014
S2	C11	1.817955
S2	C8	1.813051
S3	P4	1.926833
P4	O6	1.599113
P4	O5	1.600588
O5	C9	1.439628
O6	C10	1.442435
C7	H16	1.088902
C7	H15	1.090691
C7	C8	1.513983
C8	H17	1.090798
C8	H18	1.090611
C9	H20	1.093095
C9	C12	1.506162
C9	H19	1.092839
C10	H22	1.088457
C10	H21	1.091434
C10	C13	1.508769
C11	C14	1.515193
C11	H24	1.091084
C11	H23	1.091057
C12	H26	1.089822
C12	H25	1.089746
C12	H27	1.089827
C13	H28	1.090622
C13	H29	1.089374
C13	H30	1.090346
C14	H31	1.090490
C14	H33	1.091690
C14	H32	1.089640

Solvation input


CPCM Dielectric	-0.02163573Eh
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	-2002.87299623	Eh
Nuclear Repulsion	1514.94017959	Eh
Electronic Energy	-3517.81317581	Eh
One Electron Energy	-5773.07192097	Eh
Two Electron Energy	2255.25874516	Eh
Potential Energy	-4000.73764098	Eh
Kinetic Energy	1997.86464475	Eh
Virial Ratio	2.00250685
Dispersion correction	-0.014792561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.95701	9.13743	-0.81958
y	-8.11434	7.42288	-0.69146
z	-3.21530	1.95221	-1.26310
μ [Debye]			4.21144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87299623	Eh
Final Single Point Energy	-2002.88778879
CPCM Dielectric	-0.02163573	Eh
Nuclear Repulsion	1514.94017959	Eh
Dispersion correction	-0.014792561	Eh

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