Disulfoton_CONF1421_water

Title:	Disulfoton_CONF1421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384521
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_CONF1421_water
S	0.250658	-0.603043	-1.111893
S	-3.632773	-0.034343	0.951407
S	1.040153	0.240529	2.112387
P	1.586749	0.212892	0.265957
O	2.910776	-0.615222	-0.093693
O	1.966075	1.678231	-0.232691
C	-1.331051	0.147937	-0.559033
C	-2.061264	-0.753867	0.414352
C	3.072580	-1.995033	0.298531
C	2.296071	1.995336	-1.605779
C	-4.678067	-0.386137	-0.492464
C	4.539764	-2.263785	0.500563
C	1.206889	2.838330	-2.216297
C	-6.080784	0.134143	-0.243968
H	-1.903113	0.299215	-1.474417
H	-1.134787	1.129709	-0.128875
H	-1.461830	-0.900777	1.312938
H	-2.246427	-1.736330	-0.023447
H	2.513134	-2.187243	1.217269
H	2.659902	-2.628717	-0.488727
H	3.241035	2.536459	-1.568481
H	2.459972	1.087369	-2.189198
H	-4.252958	0.084326	-1.380036
H	-4.693216	-1.464451	-0.660585
H	4.948296	-1.658025	1.309819
H	4.677597	-3.312870	0.763759
H	5.112464	-2.069820	-0.406330
H	0.269754	2.286470	-2.301350
H	1.027925	3.744168	-1.636369
H	1.509931	3.138944	-3.220152
H	-6.716605	-0.092025	-1.100194
H	-6.531317	-0.327579	0.634876
H	-6.088949	1.214803	-0.101196

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	1.836145
S1	P4	2.085512
S2	C8	1.809913
S2	C11	1.816910
S3	P4	1.925834
P4	O6	1.593661
P4	O5	1.602551
O5	C9	1.443571
O6	C10	1.447351
C7	H16	1.089693
C7	H15	1.089985
C7	C8	1.514576
C8	H18	1.091415
C8	H17	1.090119
C9	C12	1.505215
C9	H20	1.091620
C9	H19	1.092705
C10	H21	1.089570
C10	H22	1.091625
C10	C13	1.506549
C11	H24	1.091446
C11	C14	1.516594
C11	H23	1.090797
C12	H26	1.090344
C12	H25	1.090293
C12	H27	1.089983
C13	H29	1.090361
C13	H30	1.090838
C13	H28	1.090874
C14	H33	1.090081
C14	H31	1.090203
C14	H32	1.090199

Solvation input


CPCM Dielectric	-0.02378518Eh
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	-2002.87334639	Eh
Nuclear Repulsion	1495.52754869	Eh
Electronic Energy	-3498.40089507	Eh
One Electron Energy	-5734.36797061	Eh
Two Electron Energy	2235.96707554	Eh
Potential Energy	-4000.71982823	Eh
Kinetic Energy	1997.84648184	Eh
Virial Ratio	2.00251614
Dispersion correction	-0.013918206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02966	8.04776	0.01810
y	-1.37323	0.58558	-0.78764
z	-11.47327	8.65691	-2.81636
μ [Debye]			7.43345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87334639	Eh
Final Single Point Energy	-2002.88726459
CPCM Dielectric	-0.02378518	Eh
Nuclear Repulsion	1495.52754869	Eh
Dispersion correction	-0.013918206	Eh

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