Disulfoton_CONF136_gas

Title:	Disulfoton_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384813
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_CONF136_gas
S	0.479534	-1.759343	-0.917071
S	-3.628628	-0.128749	-0.434558
S	0.778905	0.567473	1.569034
P	1.417357	-0.078599	-0.131683
O	2.963263	-0.500436	-0.183117
O	1.329335	0.951404	-1.352197
C	-1.227496	-1.488588	-0.319415
C	-1.945994	-0.374277	-1.055626
C	3.666463	-0.980600	0.968947
C	1.710977	2.325031	-1.181030
C	-3.283179	0.824278	1.073922
C	3.253740	-2.377479	1.373683
C	0.485845	3.208322	-1.160707
C	-4.596536	1.197982	1.738866
H	-1.180630	-1.303698	0.753387
H	-1.733158	-2.441864	-0.473749
H	-2.026944	-0.609613	-2.117086
H	-1.402200	0.567597	-0.977360
H	4.717118	-0.953584	0.681721
H	3.523089	-0.283587	1.797884
H	2.292015	2.459796	-0.265145
H	2.359952	2.565233	-2.023614
H	-2.662183	0.241196	1.754891
H	-2.718553	1.719307	0.806125
H	3.908585	-2.727428	2.172284
H	2.231064	-2.401181	1.748556
H	3.332577	-3.076143	0.541549
H	-0.137573	2.985829	-0.294878
H	0.785186	4.255180	-1.100895
H	-0.109046	3.080277	-2.064871
H	-5.168931	0.312663	2.015410
H	-4.408551	1.770264	2.647155
H	-5.215708	1.807181	1.080657

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	P4	2.078761
S1	C7	1.828784
S2	C8	1.810322
S2	C11	1.817445
S3	P4	1.928074
P4	O6	1.599471
P4	O5	1.603252
O5	C9	1.432585
O6	C10	1.435897
C7	H15	1.089626
C7	C8	1.516554
C7	H16	1.090068
C8	H18	1.090396
C8	H17	1.090245
C9	C12	1.511761
C9	H19	1.089543
C9	H20	1.092483
C10	C13	1.510485
C10	H22	1.090327
C10	H21	1.092983
C11	C14	1.518786
C11	H24	1.091602
C11	H23	1.090568
C12	H26	1.089476
C12	H25	1.090436
C12	H27	1.089401
C13	H29	1.090456
C13	H28	1.089868
C13	H30	1.089864
C14	H32	1.089878
C14	H33	1.089833
C14	H31	1.089909

Total SCF energy

	Value	Units
Total Energy	-2002.86630512	Eh
Nuclear Repulsion	1545.27952222	Eh
Electronic Energy	-3548.14582735	Eh
One Electron Energy	-5833.52355345	Eh
Two Electron Energy	2285.37772610	Eh
Potential Energy	-4000.76740452	Eh
Kinetic Energy	1997.90109940	Eh
Virial Ratio	2.00248521
Dispersion correction	-0.015785333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.12080	5.87391	0.75311
y	7.68134	-7.36600	0.31535
z	6.21350	-6.09130	0.12220
μ [Debye]			2.09841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86630512	Eh
Final Single Point Energy	-2002.88209046
Nuclear Repulsion	1545.27952222	Eh
Dispersion correction	-0.015785333	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License