Disulfoton_CONF522_water

Title:	Disulfoton_CONF522_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384452
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_CONF522_water
S	-0.200639	-1.626832	-0.373226
S	-3.599467	-0.729838	-0.532651
S	1.160261	0.200267	2.172373
P	0.966014	-0.026675	0.265941
O	2.309264	-0.279407	-0.572558
O	0.360260	1.223316	-0.527321
C	-1.442376	-1.734515	0.956120
C	-2.518317	-0.669341	0.922093
C	3.292010	-1.248393	-0.155061
C	0.597666	2.587119	-0.114048
C	-2.881298	0.520158	-1.640891
C	4.638480	-0.815165	-0.672893
C	2.032181	3.018419	-0.297314
C	-3.031390	1.945520	-1.148948
H	-0.917428	-1.715975	1.912546
H	-1.876229	-2.728082	0.841813
H	-2.096731	0.330384	1.034709
H	-3.160658	-0.826799	1.791001
H	3.303787	-1.318999	0.934740
H	3.009916	-2.224145	-0.554385
H	-0.068042	3.179232	-0.739175
H	0.279981	2.706514	0.923207
H	-1.840320	0.270754	-1.837971
H	-3.419828	0.386692	-2.580844
H	4.648843	-0.742676	-1.760355
H	4.934649	0.146469	-0.254009
H	5.385930	-1.552622	-0.380709
H	2.710369	2.492537	0.374885
H	2.369147	2.871440	-1.323122
H	2.107812	4.082162	-0.070418
H	-2.538370	2.104393	-0.189403
H	-2.581625	2.637268	-1.863808
H	-4.080955	2.215097	-1.034392

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	1.822270
S1	P4	2.080893
S2	C8	1.813512
S2	C11	1.818365
S3	P4	1.929694
P4	O5	1.603519
P4	O6	1.599587
O5	C9	1.441883
O6	C10	1.444685
C7	C8	1.514398
C7	H15	1.091176
C7	H16	1.090170
C8	H17	1.090810
C8	H18	1.091969
C9	H19	1.092149
C9	C12	1.506260
C9	H20	1.091388
C10	H22	1.091365
C10	C13	1.509119
C10	H21	1.088370
C11	C14	1.515319
C11	H24	1.091485
C11	H23	1.088429
C12	H26	1.089917
C12	H27	1.089906
C12	H25	1.089925
C13	H29	1.089693
C13	H30	1.090299
C13	H28	1.090111
C14	H31	1.090429
C14	H33	1.089670
C14	H32	1.091709

Solvation input


CPCM Dielectric	-0.01800607Eh
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	-2002.87235064	Eh
Nuclear Repulsion	1569.32954839	Eh
Electronic Energy	-3572.20189903	Eh
One Electron Energy	-5882.10630602	Eh
Two Electron Energy	2309.90440699	Eh
Potential Energy	-4000.73546801	Eh
Kinetic Energy	1997.86311737	Eh
Virial Ratio	2.00250730
Dispersion correction	-0.016733922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.88976	-4.12784	0.76192
y	11.60102	-10.99013	0.61090
z	-4.80760	4.53354	-0.27406
μ [Debye]			2.57817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87235064	Eh
Final Single Point Energy	-2002.88908456
CPCM Dielectric	-0.01800607	Eh
Nuclear Repulsion	1569.32954839	Eh
Dispersion correction	-0.016733922	Eh

Report data

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