Disulfoton_CONF9_water

Title:	Disulfoton_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384402
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_CONF9_water
S	0.109172	-0.284421	-2.000844
S	-3.477754	-1.534764	0.297050
S	0.244146	1.529521	0.886129
P	1.174462	0.354918	-0.332265
O	1.699688	-1.031611	0.271036
O	2.519769	0.931953	-0.982597
C	-1.590086	-0.356547	-1.327769
C	-1.805731	-1.536368	-0.402513
C	2.469164	-1.046334	1.497789
C	2.746442	2.335747	-1.213972
C	-3.295210	-0.292021	1.613396
C	1.622481	-1.520131	2.651101
C	1.966096	2.868093	-2.389702
C	-2.503998	-0.779060	2.810102
H	-2.229652	-0.430452	-2.207418
H	-1.798039	0.596260	-0.841848
H	-1.078302	-1.551887	0.409794
H	-1.693041	-2.473100	-0.949017
H	3.302205	-1.723326	1.314191
H	2.887846	-0.059355	1.704507
H	2.514473	2.892963	-0.304615
H	3.817554	2.415796	-1.391289
H	-2.853660	0.613299	1.194041
H	-4.314514	-0.036107	1.906118
H	0.812241	-0.823459	2.860648
H	1.198006	-2.505046	2.458080
H	2.243233	-1.592408	3.544350
H	0.891737	2.861217	-2.206110
H	2.264498	3.901560	-2.567578
H	2.168948	2.300593	-3.297655
H	-1.484085	-1.052181	2.540258
H	-2.438666	0.009322	3.562195
H	-2.976383	-1.645873	3.271155

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	1.829128
S1	P4	2.080325
S2	C8	1.812471
S2	C11	1.819478
S3	P4	1.931234
P4	O6	1.601796
P4	O5	1.600718
O5	C9	1.448183
O6	C10	1.440678
C7	H16	1.089589
C7	C8	1.514787
C7	H15	1.090087
C8	H17	1.090521
C8	H18	1.090336
C9	H20	1.091858
C9	H19	1.089029
C9	C12	1.507144
C10	H22	1.088637
C10	H21	1.091435
C10	C13	1.508202
C11	H23	1.091068
C11	H24	1.090944
C11	C14	1.515034
C12	H25	1.088922
C12	H27	1.090161
C12	H26	1.089722
C13	H28	1.089954
C13	H30	1.089763
C13	H29	1.090292
C14	H31	1.089786
C14	H33	1.089533
C14	H32	1.091539

Solvation input


CPCM Dielectric	-0.01743602Eh
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	-2002.87314236	Eh
Nuclear Repulsion	1561.91048308	Eh
Electronic Energy	-3564.78362544	Eh
One Electron Energy	-5867.18934330	Eh
Two Electron Energy	2302.40571786	Eh
Potential Energy	-4000.74184344	Eh
Kinetic Energy	1997.86870108	Eh
Virial Ratio	2.00250489
Dispersion correction	-0.016969845	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24524	0.87945	1.12469
y	1.41176	-0.95686	0.45489
z	10.50098	-10.22099	0.27999
μ [Debye]			3.16478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87314236	Eh
Final Single Point Energy	-2002.8901122
CPCM Dielectric	-0.01743602	Eh
Nuclear Repulsion	1561.91048308	Eh
Dispersion correction	-0.016969845	Eh

Report data

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