Disulfoton_CONF480_water

Title:	Disulfoton_CONF480_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384458
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_CONF480_water
S	0.048158	0.058782	-1.391649
S	-3.252613	-0.764185	1.480964
S	0.893536	1.932287	1.330463
P	1.458804	0.615200	0.047804
O	1.945991	-0.724447	0.766519
O	2.716668	0.979680	-0.878168
C	-1.508244	0.181720	-0.436144
C	-1.663458	-0.902325	0.610827
C	2.425945	-1.881978	0.039614
C	3.037379	2.332237	-1.261802
C	-4.239630	-2.041165	0.647202
C	1.567729	-3.077582	0.357673
C	2.074626	2.908261	-2.269780
C	-4.528679	-1.772780	-0.815608
H	-2.289626	0.117106	-1.193210
H	-1.554913	1.176424	0.006186
H	-0.880860	-0.822785	1.365582
H	-1.586464	-1.896467	0.168170
H	2.441268	-1.695271	-1.036222
H	3.456383	-2.038140	0.358930
H	3.084165	2.955099	-0.366807
H	4.040971	2.267858	-1.678253
H	-3.743490	-3.004427	0.776158
H	-5.169391	-2.086524	1.217207
H	0.551736	-2.954594	-0.019179
H	1.997343	-3.959901	-0.118098
H	1.522792	-3.266373	1.430949
H	1.078581	3.052024	-1.851390
H	2.444730	3.885108	-2.582638
H	1.993840	2.280864	-3.157010
H	-5.035848	-0.818223	-0.952938
H	-3.617271	-1.764817	-1.413901
H	-5.172040	-2.558074	-1.216893

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	1.830435
S1	P4	2.090825
S2	C8	1.817040
S2	C11	1.816601
S3	P4	1.923398
P4	O6	1.603899
P4	O5	1.596420
O5	C9	1.448663
O6	C10	1.442027
C7	C8	1.515056
C7	H16	1.089619
C7	H15	1.089900
C8	H17	1.090157
C8	H18	1.090959
C9	C12	1.505711
C9	H19	1.092024
C9	H20	1.090024
C10	H21	1.091404
C10	H22	1.088473
C10	C13	1.508216
C11	H23	1.091173
C11	H24	1.091521
C11	C14	1.515055
C12	H27	1.090680
C12	H26	1.090602
C12	H25	1.090589
C13	H28	1.089873
C13	H29	1.090453
C13	H30	1.089647
C14	H32	1.090267
C14	H33	1.091618
C14	H31	1.089614

Solvation input


CPCM Dielectric	-0.02239417Eh
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	-2002.87180688	Eh
Nuclear Repulsion	1530.86142563	Eh
Electronic Energy	-3533.73323251	Eh
One Electron Energy	-5805.05625530	Eh
Two Electron Energy	2271.32302279	Eh
Potential Energy	-4000.72458382	Eh
Kinetic Energy	1997.85277694	Eh
Virial Ratio	2.00251221
Dispersion correction	-0.015684987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.52510	7.73193	0.20684
y	-11.03435	9.45019	-1.58416
z	-9.54804	7.43023	-2.11781
μ [Debye]			6.74293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87180688	Eh
Final Single Point Energy	-2002.88749187
CPCM Dielectric	-0.02239417	Eh
Nuclear Repulsion	1530.86142563	Eh
Dispersion correction	-0.015684987	Eh

Report data

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