Disulfoton_CONF977_water

Title:	Disulfoton_CONF977_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384392
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_CONF977_water
S	-0.178316	-1.460612	-0.236014
S	-2.790490	0.761150	-0.425819
S	1.766813	0.209452	2.027751
P	1.327035	-0.091587	0.172780
O	2.511092	-0.630397	-0.763090
O	0.827869	1.188107	-0.646426
C	-1.343967	-1.103937	1.118075
C	-1.972106	0.276525	1.107410
C	3.594854	-1.438113	-0.264071
C	1.382290	2.505536	-0.458615
C	-4.154331	-0.438304	-0.467740
C	3.176551	-2.852234	0.054367
C	0.380913	3.507849	-0.969810
C	-5.140930	-0.052801	-1.554164
H	-0.828983	-1.266436	2.065978
H	-2.102631	-1.882187	1.027257
H	-1.224736	1.043941	1.312880
H	-2.691972	0.319880	1.928534
H	4.338538	-1.424019	-1.058893
H	4.030527	-0.953846	0.611756
H	1.590218	2.670338	0.600123
H	2.324186	2.572805	-1.005126
H	-3.761386	-1.438634	-0.653993
H	-4.644116	-0.448705	0.507605
H	2.718179	-3.340989	-0.804889
H	4.062717	-3.423938	0.331471
H	2.480888	-2.895364	0.892185
H	0.161203	3.356249	-2.026409
H	-0.552501	3.458858	-0.408613
H	0.788284	4.511812	-0.854307
H	-4.670713	-0.034581	-2.537267
H	-5.954271	-0.777306	-1.591665
H	-5.576194	0.928657	-1.369097

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	1.821954
S1	P4	2.075433
S2	C8	1.804274
S2	C11	1.816730
S3	P4	1.930012
P4	O6	1.599338
P4	O5	1.602548
O5	C9	1.440821
O6	C10	1.441622
C7	H15	1.090933
C7	H16	1.090638
C7	C8	1.516690
C8	H17	1.090737
C8	H18	1.092855
C9	C12	1.508681
C9	H19	1.088580
C9	H20	1.091512
C10	H21	1.091476
C10	H22	1.091040
C10	C13	1.506223
C11	C14	1.517336
C11	H24	1.091465
C11	H23	1.090759
C12	H27	1.089838
C12	H26	1.090377
C12	H25	1.089636
C13	H28	1.089797
C13	H30	1.089603
C13	H29	1.090231
C14	H31	1.089921
C14	H33	1.089479
C14	H32	1.089880

Solvation input


CPCM Dielectric	-0.02102358Eh
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	-2002.87151694	Eh
Nuclear Repulsion	1552.19490246	Eh
Electronic Energy	-3555.06641940	Eh
One Electron Energy	-5848.45808781	Eh
Two Electron Energy	2293.39166841	Eh
Potential Energy	-4000.74903627	Eh
Kinetic Energy	1997.87751933	Eh
Virial Ratio	2.00249965
Dispersion correction	-0.015142316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86832	9.54750	-0.32082
y	1.25293	-1.76925	-0.51632
z	-3.44751	3.59084	0.14333
μ [Debye]			1.58745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87151694	Eh
Final Single Point Energy	-2002.88665925
CPCM Dielectric	-0.02102358	Eh
Nuclear Repulsion	1552.19490246	Eh
Dispersion correction	-0.015142316	Eh

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