Disulfoton_CONF999_water

Title:	Disulfoton_CONF999_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384387
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_CONF999_water
S	0.108544	-0.359756	-1.228506
S	-3.631579	0.109213	1.098152
S	1.099744	0.290923	1.979670
P	1.582464	0.252065	0.115800
O	2.775919	-0.718256	-0.330987
O	2.127155	1.673479	-0.358387
C	-1.398264	0.381562	-0.492187
C	-2.090369	-0.586738	0.445216
C	2.783934	-2.118361	0.025939
C	2.376833	2.017703	-1.740733
C	-4.764188	-0.224025	-0.284730
C	3.672048	-2.366188	1.218463
C	1.356239	3.021623	-2.210204
C	-5.195726	-1.673663	-0.376774
H	-2.028572	0.635125	-1.344761
H	-1.136900	1.311281	0.011367
H	-1.452473	-0.800344	1.302671
H	-2.297415	-1.536300	-0.050211
H	1.766900	-2.469955	0.215646
H	3.152104	-2.643012	-0.854299
H	3.383353	2.433263	-1.769938
H	2.371067	1.129020	-2.374374
H	-5.626469	0.422174	-0.113790
H	-4.303032	0.112468	-1.214592
H	3.287450	-1.877682	2.112879
H	3.716178	-3.438482	1.411591
H	4.689174	-2.018081	1.038352
H	0.349187	2.603693	-2.200142
H	1.366908	3.920363	-1.593720
H	1.586558	3.316289	-3.234329
H	-5.883825	-1.810132	-1.212997
H	-4.348155	-2.339694	-0.540513
H	-5.704175	-1.991605	0.532909

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	1.833627
S1	P4	2.086606
S2	C11	1.818300
S2	C8	1.812733
S3	P4	1.925757
P4	O6	1.594352
P4	O5	1.601710
O5	C9	1.444906
O6	C10	1.446274
C7	H16	1.089153
C7	H15	1.090167
C7	C8	1.515037
C8	H18	1.090864
C8	H17	1.089848
C9	H20	1.088865
C9	H19	1.092687
C9	C12	1.507408
C10	H21	1.089323
C10	H22	1.091463
C10	C13	1.506609
C11	H23	1.091019
C11	H24	1.091117
C11	C14	1.515304
C12	H27	1.090029
C12	H26	1.090440
C12	H25	1.089281
C13	H30	1.090278
C13	H29	1.089908
C13	H28	1.090376
C14	H32	1.090314
C14	H31	1.091500
C14	H33	1.089555

Solvation input


CPCM Dielectric	-0.02342064Eh
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	-2002.87215713	Eh
Nuclear Repulsion	1508.80188546	Eh
Electronic Energy	-3511.67404259	Eh
One Electron Energy	-5760.90715842	Eh
Two Electron Energy	2249.23311583	Eh
Potential Energy	-4000.72907017	Eh
Kinetic Energy	1997.85691304	Eh
Virial Ratio	2.00251031
Dispersion correction	-0.014485728	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.15586	7.94390	-0.21197
y	-4.98576	4.19413	-0.79164
z	-9.48834	6.77044	-2.71790
μ [Debye]			7.21558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87215713	Eh
Final Single Point Energy	-2002.88664286
CPCM Dielectric	-0.02342064	Eh
Nuclear Repulsion	1508.80188546	Eh
Dispersion correction	-0.014485728	Eh

Report data

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