Disulfoton_CONF61_water

Title:	Disulfoton_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384438
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_CONF61_water
S	0.299719	-1.798822	-0.854288
S	-3.928909	-0.549982	-0.331286
S	0.414951	0.488399	1.674567
P	1.087219	-0.048185	-0.052673
O	2.659801	-0.341154	-0.148319
O	0.909913	1.014779	-1.234324
C	-1.429444	-1.709857	-0.264856
C	-2.259431	-0.693186	-1.023955
C	3.336373	-1.177592	0.811143
C	0.897031	2.437769	-0.987715
C	-3.604296	0.532221	1.094919
C	4.793250	-0.795614	0.830161
C	2.253551	2.976905	-0.605748
C	-3.334347	1.974858	0.717699
H	-1.405134	-1.509895	0.805995
H	-1.822872	-2.716347	-0.407353
H	-2.372966	-0.995456	-2.065404
H	-1.792125	0.291724	-1.028552
H	2.889544	-1.043361	1.798570
H	3.205409	-2.220987	0.518751
H	0.553672	2.874299	-1.923555
H	0.153702	2.662675	-0.220243
H	-4.496541	0.459243	1.718247
H	-2.779722	0.120016	1.678476
H	5.258031	-0.928993	-0.146747
H	4.928407	0.239335	1.144555
H	5.319429	-1.433229	1.540161
H	2.583846	2.608524	0.365778
H	3.008917	2.728582	-1.350931
H	2.193330	4.063632	-0.540345
H	-2.465401	2.071721	0.065791
H	-4.189789	2.417891	0.208831
H	-3.131760	2.564507	1.613672

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	1.829030
S1	P4	2.080258
S2	C8	1.813134
S2	C11	1.819505
S3	P4	1.929566
P4	O5	1.602496
P4	O6	1.599259
O5	C9	1.441508
O6	C10	1.444258
C7	H15	1.089632
C7	H16	1.090006
C7	C8	1.516156
C8	H18	1.090158
C8	H17	1.090355
C9	C12	1.506240
C9	H19	1.092102
C9	H20	1.091475
C10	C13	1.508878
C10	H21	1.088233
C10	H22	1.091849
C11	C14	1.515377
C11	H23	1.090855
C11	H24	1.091043
C12	H26	1.090060
C12	H27	1.089733
C12	H25	1.090028
C13	H28	1.090258
C13	H30	1.090358
C13	H29	1.089743
C14	H33	1.091556
C14	H31	1.090612
C14	H32	1.089498

Solvation input


CPCM Dielectric	-0.01785640Eh
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	-2002.87450823	Eh
Nuclear Repulsion	1548.00195932	Eh
Electronic Energy	-3550.87646755	Eh
One Electron Energy	-5839.27206744	Eh
Two Electron Energy	2288.39559989	Eh
Potential Energy	-4000.73537237	Eh
Kinetic Energy	1997.86086414	Eh
Virial Ratio	2.00250951
Dispersion correction	-0.016170303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38626	-3.49510	0.89116
y	11.32168	-10.87624	0.44545
z	3.39504	-3.35348	0.04155
μ [Debye]			2.53457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87450823	Eh
Final Single Point Energy	-2002.89067854
CPCM Dielectric	-0.0178564	Eh
Nuclear Repulsion	1548.00195932	Eh
Dispersion correction	-0.016170303	Eh

Report data

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