Disulfoton_CONF1199_water

Title:	Disulfoton_CONF1199_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384534
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_CONF1199_water
S	-0.395497	0.547926	1.592198
S	-3.444690	-0.818384	-1.344911
S	2.864353	0.861077	1.651603
P	1.348127	0.657979	0.480284
O	1.374721	-0.612058	-0.501679
O	1.067033	1.825598	-0.571281
C	-1.743829	0.528476	0.344978
C	-1.998224	-0.840983	-0.250761
C	1.658634	-1.930416	0.014335
C	2.135961	2.497228	-1.277200
C	-4.804310	-0.869678	-0.139875
C	3.053959	-2.354858	-0.364982
C	2.815588	1.622318	-2.301961
C	-5.037119	-2.241687	0.458944
H	-1.539060	1.272680	-0.422779
H	-2.608736	0.876761	0.912071
H	-2.132905	-1.594616	0.526382
H	-1.160393	-1.157770	-0.870050
H	1.523689	-1.956522	1.098354
H	0.910961	-2.591201	-0.423166
H	1.651023	3.346051	-1.755247
H	2.854076	2.883274	-0.551287
H	-4.623906	-0.124886	0.636753
H	-5.686552	-0.536489	-0.688414
H	3.226377	-3.373423	-0.016044
H	3.193807	-2.343844	-1.445933
H	3.803597	-1.709905	0.092061
H	3.502124	2.240382	-2.881111
H	3.400478	0.823538	-1.846405
H	2.098793	1.182886	-2.995149
H	-5.293622	-2.969456	-0.310064
H	-4.158137	-2.606513	0.991055
H	-5.860227	-2.204464	1.174780

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	1.836827
S1	P4	2.070915
S2	C8	1.813819
S2	C11	1.817501
S3	P4	1.926701
P4	O6	1.596288
P4	O5	1.605600
O5	C9	1.443934
O6	C10	1.446380
C7	C8	1.514939
C7	H16	1.091312
C7	H15	1.088678
C8	H18	1.088960
C8	H17	1.090895
C9	H19	1.092698
C9	C12	1.506972
C9	H20	1.089522
C10	H21	1.088207
C10	H22	1.091637
C10	C13	1.509137
C11	C14	1.514989
C11	H24	1.090991
C11	H23	1.091060
C12	H26	1.090016
C12	H25	1.090395
C12	H27	1.089408
C13	H29	1.089806
C13	H28	1.090298
C13	H30	1.089681
C14	H32	1.090344
C14	H33	1.091473
C14	H31	1.089410

Solvation input


CPCM Dielectric	-0.02211213Eh
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	-2002.87362629	Eh
Nuclear Repulsion	1513.88165548	Eh
Electronic Energy	-3516.75528177	Eh
One Electron Energy	-5770.80507941	Eh
Two Electron Energy	2254.04979763	Eh
Potential Energy	-4000.72269739	Eh
Kinetic Energy	1997.84907109	Eh
Virial Ratio	2.00251498
Dispersion correction	-0.015259667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33607	6.20037	-1.13569
y	-10.78550	10.05862	-0.72688
z	-9.19339	8.34364	-0.84975
μ [Debye]			4.05114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87362629	Eh
Final Single Point Energy	-2002.88888596
CPCM Dielectric	-0.02211213	Eh
Nuclear Repulsion	1513.88165548	Eh
Dispersion correction	-0.015259667	Eh

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