Disulfoton_CONF463_water

Title:	Disulfoton_CONF463_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384459
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_CONF463_water
S	-0.150834	-1.337034	-0.811492
S	-3.810412	0.542743	0.865114
S	1.206963	0.375238	1.808032
P	1.238883	0.025970	-0.088352
O	2.582826	-0.600009	-0.697336
O	1.034994	1.299009	-1.034425
C	-1.599162	-1.000333	0.250673
C	-2.277943	0.313546	-0.081933
C	3.270335	-1.679152	-0.026973
C	1.592469	2.591931	-0.707849
C	-5.062005	-0.002620	-0.333605
C	4.473573	-1.162643	0.718910
C	3.098036	2.630284	-0.805660
C	-4.995844	-1.468375	-0.711107
H	-1.279647	-1.037494	1.291812
H	-2.258902	-1.849145	0.075167
H	-2.506478	0.385379	-1.146151
H	-1.624106	1.150450	0.165396
H	2.590907	-2.206316	0.646429
H	3.561803	-2.377103	-0.810639
H	1.140432	3.271415	-1.428018
H	1.256229	2.884647	0.288520
H	-6.016547	0.224501	0.144209
H	-4.993677	0.630339	-1.219769
H	4.184819	-0.484121	1.521417
H	5.004575	-2.004524	1.164926
H	5.165314	-0.647224	0.052663
H	3.447705	2.295855	-1.782169
H	3.428924	3.660456	-0.668565
H	3.579626	2.027956	-0.034493
H	-5.831843	-1.719963	-1.366219
H	-4.079871	-1.707677	-1.251556
H	-5.052170	-2.110054	0.167877

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	1.827352
S1	P4	2.076542
S2	C11	1.816819
S2	C8	1.816010
S3	P4	1.928543
P4	O5	1.602777
P4	O6	1.599141
O5	C9	1.444508
O6	C10	1.445364
C7	H16	1.089285
C7	H15	1.089698
C7	C8	1.515800
C8	H18	1.090451
C8	H17	1.090847
C9	H19	1.092243
C9	H20	1.089138
C9	C12	1.506952
C10	H21	1.088430
C10	C13	1.509228
C10	H22	1.091554
C11	H24	1.091143
C11	H23	1.091348
C11	C14	1.515032
C12	H26	1.090714
C12	H25	1.089857
C12	H27	1.089976
C13	H29	1.090659
C13	H28	1.089808
C13	H30	1.090608
C14	H32	1.090118
C14	H31	1.091496
C14	H33	1.089742

Solvation input


CPCM Dielectric	-0.01957515Eh
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	-2002.87267856	Eh
Nuclear Repulsion	1517.17077849	Eh
Electronic Energy	-3520.04345706	Eh
One Electron Energy	-5777.88395175	Eh
Two Electron Energy	2257.84049470	Eh
Potential Energy	-4000.74315307	Eh
Kinetic Energy	1997.87047451	Eh
Virial Ratio	2.00250377
Dispersion correction	-0.015165355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60225	0.73737	0.13512
y	0.26322	-0.56776	-0.30453
z	-4.21545	2.98877	-1.22669
μ [Debye]			3.23094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87267856	Eh
Final Single Point Energy	-2002.88784392
CPCM Dielectric	-0.01957515	Eh
Nuclear Repulsion	1517.17077849	Eh
Dispersion correction	-0.015165355	Eh

Report data

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