Disulfoton_CONF694_water

Title:	Disulfoton_CONF694_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384428
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_CONF694_water
S	-0.090581	-0.073100	-1.430939
S	-3.363937	-0.581298	1.528775
S	0.760139	2.180640	0.963825
P	1.333803	0.684911	-0.101687
O	1.845076	-0.523543	0.805765
O	2.580615	0.881062	-1.087453
C	-1.639976	0.162607	-0.491216
C	-1.759212	-0.762423	0.703048
C	2.326781	-1.765859	0.241215
C	2.597116	1.912408	-2.098667
C	-4.444217	-1.545306	0.429144
C	1.800334	-2.912404	1.062973
C	3.395096	3.105268	-1.640370
C	-4.266081	-3.044441	0.558961
H	-2.421629	-0.033524	-1.226150
H	-1.709009	1.209149	-0.197175
H	-1.010795	-0.516933	1.457417
H	-1.601117	-1.803032	0.416567
H	2.004664	-1.871165	-0.796954
H	3.416227	-1.733104	0.252066
H	3.044671	1.452975	-2.978084
H	1.578487	2.202703	-2.364396
H	-5.459456	-1.255487	0.704069
H	-4.296828	-1.215952	-0.600589
H	2.110227	-2.839377	2.105285
H	0.711767	-2.962876	1.022427
H	2.194476	-3.846408	0.662159
H	3.445405	3.831040	-2.452334
H	2.931518	3.590774	-0.783292
H	4.414729	2.827346	-1.377560
H	-4.469557	-3.379481	1.575568
H	-4.954113	-3.563479	-0.110846
H	-3.255978	-3.358489	0.295058

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	1.827365
S1	P4	2.090541
S2	C8	1.813773
S2	C11	1.818105
S3	P4	1.923957
P4	O6	1.601484
P4	O5	1.595378
O5	C9	1.447102
O6	C10	1.444472
C7	H16	1.089255
C7	H15	1.090677
C7	C8	1.515310
C8	H17	1.090626
C8	H18	1.090840
C9	H20	1.089992
C9	H19	1.092082
C9	C12	1.505655
C10	C13	1.506560
C10	H21	1.088466
C10	H22	1.092011
C11	H24	1.091122
C11	C14	1.515253
C11	H23	1.091004
C12	H27	1.090121
C12	H25	1.089854
C12	H26	1.090490
C13	H30	1.089018
C13	H29	1.088670
C13	H28	1.090212
C14	H31	1.089561
C14	H33	1.090220
C14	H32	1.091526

Solvation input


CPCM Dielectric	-0.02332508Eh
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	-2002.87434898	Eh
Nuclear Repulsion	1517.50779697	Eh
Electronic Energy	-3520.38214595	Eh
One Electron Energy	-5778.24807717	Eh
Two Electron Energy	2257.86593122	Eh
Potential Energy	-4000.73098178	Eh
Kinetic Energy	1997.85663279	Eh
Virial Ratio	2.00251155
Dispersion correction	-0.014916462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.07556	4.14227	0.06671
y	-13.35677	11.55486	-1.80191
z	-4.50660	2.28570	-2.22090
μ [Debye]			7.27137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87434898	Eh
Final Single Point Energy	-2002.88926544
CPCM Dielectric	-0.02332508	Eh
Nuclear Repulsion	1517.50779697	Eh
Dispersion correction	-0.014916462	Eh

Report data

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