Disulfoton_CONF292_water

Title:	Disulfoton_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384496
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_CONF292_water
S	-0.024440	-0.291520	-1.960766
S	-3.567884	-1.519875	0.413256
S	0.249570	1.448234	0.961162
P	1.106803	0.275736	-0.310566
O	1.636485	-1.119264	0.266146
O	2.434484	0.830269	-1.017226
C	-1.703276	-0.349964	-1.235937
C	-1.917109	-1.548264	-0.333871
C	2.126429	-1.248987	1.620540
C	2.483965	2.147044	-1.604708
C	-3.271100	-0.362400	1.785914
C	3.441840	-0.544495	1.837937
C	3.913254	2.621075	-1.596669
C	-4.589234	0.039969	2.416594
H	-2.371622	-0.389022	-2.096013
H	-1.876710	0.593309	-0.719150
H	-1.175509	-1.592574	0.465448
H	-1.833752	-2.474083	-0.903527
H	1.364331	-0.885321	2.311917
H	2.230079	-2.322147	1.769760
H	2.092124	2.088327	-2.621669
H	1.848609	2.829465	-1.036021
H	-2.621567	-0.841697	2.519779
H	-2.748151	0.517351	1.408757
H	3.802443	-0.778320	2.839985
H	4.197530	-0.875306	1.125925
H	3.345599	0.539174	1.769902
H	3.962188	3.607395	-2.057884
H	4.298136	2.706872	-0.580593
H	4.563660	1.955241	-2.163662
H	-5.227733	0.564043	1.705666
H	-5.139257	-0.822251	2.794893
H	-4.406882	0.708881	3.258014

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	2.079579
S1	C7	1.829558
S2	C8	1.812198
S2	C11	1.819895
S3	P4	1.930516
P4	O6	1.603001
P4	O5	1.599745
O5	C9	1.446118
O6	C10	1.442733
C7	H16	1.089455
C7	C8	1.515048
C7	H15	1.089928
C8	H17	1.091258
C8	H18	1.090228
C9	H20	1.088431
C9	C12	1.507938
C9	H19	1.091352
C10	C13	1.505868
C10	H22	1.092145
C10	H21	1.091420
C11	H23	1.090952
C11	H24	1.090727
C11	C14	1.515630
C12	H27	1.090059
C12	H25	1.090325
C12	H26	1.089708
C13	H29	1.089911
C13	H28	1.089927
C13	H30	1.089883
C14	H33	1.090267
C14	H31	1.089841
C14	H32	1.090440

Solvation input


CPCM Dielectric	-0.01764529Eh
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	-2002.87381706	Eh
Nuclear Repulsion	1527.89676335	Eh
Electronic Energy	-3530.77058041	Eh
One Electron Energy	-5799.17343314	Eh
Two Electron Energy	2268.40285272	Eh
Potential Energy	-4000.73675105	Eh
Kinetic Energy	1997.86293399	Eh
Virial Ratio	2.00250812
Dispersion correction	-0.014943442	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05759	-2.10244	0.95515
y	4.17232	-3.86780	0.30452
z	9.21463	-9.04266	0.17197
μ [Debye]			2.58542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87381706	Eh
Final Single Point Energy	-2002.8887605
CPCM Dielectric	-0.01764529	Eh
Nuclear Repulsion	1527.89676335	Eh
Dispersion correction	-0.014943442	Eh

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