Disulfoton_CONF54_water

Title:	Disulfoton_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384446
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_CONF54_water
S	0.451641	-0.596999	-1.581622
S	-3.268830	-1.919673	0.449362
S	-0.450161	1.992470	0.442205
P	0.945670	0.774010	-0.080028
O	1.512461	-0.031647	1.173957
O	2.289247	1.405913	-0.681084
C	-1.310621	-0.906644	-1.206563
C	-1.512233	-1.751452	0.035173
C	2.541737	-1.043443	1.058805
C	2.267494	2.289345	-1.820749
C	-3.587996	-0.308818	1.233132
C	1.992797	-2.392836	1.442457
C	3.570540	3.043862	-1.860577
C	-2.956813	-0.153314	2.601813
H	-1.696632	-1.416001	-2.089468
H	-1.805522	0.061202	-1.135176
H	-0.982816	-1.343879	0.896211
H	-1.127691	-2.759119	-0.124690
H	2.957855	-1.069728	0.050020
H	3.341194	-0.737236	1.732497
H	2.131356	1.695893	-2.726566
H	1.423062	2.976822	-1.734857
H	-3.263581	0.488522	0.562818
H	-4.674492	-0.237900	1.300911
H	1.551121	-2.379782	2.438661
H	1.242699	-2.737829	0.731560
H	2.807000	-3.118193	1.447380
H	3.572782	3.698849	-2.731610
H	3.701463	3.664327	-0.974342
H	4.423312	2.370802	-1.947486
H	-3.311620	-0.918097	3.291938
H	-1.869338	-0.209516	2.557431
H	-3.210459	0.822518	3.020062

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	P4	2.092490
S1	C7	1.828146
S2	C11	1.819620
S2	C8	1.812590
S3	P4	1.925024
P4	O6	1.601802
P4	O5	1.594620
O5	C9	1.447895
O6	C10	1.442138
C7	C8	1.515340
C7	H15	1.089940
C7	H16	1.089380
C8	H17	1.089855
C8	H18	1.090331
C9	C12	1.506448
C9	H19	1.091555
C9	H20	1.089383
C10	C13	1.506257
C10	H22	1.092276
C10	H21	1.091432
C11	H24	1.090916
C11	H23	1.091017
C11	C14	1.515210
C12	H27	1.090456
C12	H25	1.089803
C12	H26	1.089514
C13	H29	1.089739
C13	H28	1.089822
C13	H30	1.089855
C14	H32	1.089830
C14	H33	1.091566
C14	H31	1.089520

Solvation input


CPCM Dielectric	-0.01974556Eh
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	-2002.87472247	Eh
Nuclear Repulsion	1551.89564074	Eh
Electronic Energy	-3554.77036320	Eh
One Electron Energy	-5846.96976966	Eh
Two Electron Energy	2292.19940646	Eh
Potential Energy	-4000.72868838	Eh
Kinetic Energy	1997.85396591	Eh
Virial Ratio	2.00251307
Dispersion correction	-0.016489048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.02836	-2.57565	1.45271
y	-2.55163	1.95547	-0.59616
z	4.03107	-4.91584	-0.88477
μ [Debye]			4.58130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87472247	Eh
Final Single Point Energy	-2002.89121152
CPCM Dielectric	-0.01974556	Eh
Nuclear Repulsion	1551.89564074	Eh
Dispersion correction	-0.016489048	Eh

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