Disulfoton_CONF417_water

Title:	Disulfoton_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384471
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_CONF417_water
S	-0.341405	0.523079	-1.518352
S	-3.253677	-0.807865	1.562825
S	1.211122	1.491220	1.357922
P	1.325968	0.475891	-0.279167
O	1.553107	-1.099512	-0.117821
O	2.504927	0.866238	-1.289105
C	-1.692710	0.510827	-0.285024
C	-1.780783	-0.780364	0.504394
C	2.552025	-1.638308	0.775809
C	3.078241	2.186259	-1.357930
C	-4.537451	-1.273539	0.361552
C	2.054644	-2.959700	1.302352
C	2.174826	3.178866	-2.047294
C	-4.491900	-2.735073	-0.038234
H	-2.588051	0.669103	-0.887315
H	-1.572176	1.372306	0.370294
H	-0.929806	-0.881173	1.178127
H	-1.779981	-1.650378	-0.152838
H	3.481499	-1.757470	0.217681
H	2.735011	-0.941795	1.596458
H	3.331787	2.521737	-0.350827
H	4.006484	2.055279	-1.911276
H	-5.485481	-1.037775	0.847094
H	-4.463329	-0.621585	-0.510196
H	1.140392	-2.836379	1.883104
H	1.865028	-3.668762	0.496478
H	2.812387	-3.392264	1.955577
H	2.709729	4.122985	-2.152368
H	1.892107	2.841182	-3.044133
H	1.268940	3.374365	-1.473543
H	-3.545877	-2.997296	-0.512801
H	-4.628076	-3.384694	0.825797
H	-5.286400	-2.954015	-0.753610

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	1.829555
S1	P4	2.077965
S2	C8	1.813960
S2	C11	1.818787
S3	P4	1.929804
P4	O6	1.600715
P4	O5	1.599850
O5	C9	1.444546
O6	C10	1.440792
C7	C8	1.515952
C7	H16	1.089090
C7	H15	1.090615
C8	H17	1.090064
C8	H18	1.090357
C9	H20	1.091824
C9	C12	1.506888
C9	H19	1.090701
C10	H22	1.088569
C10	H21	1.091370
C10	C13	1.508857
C11	H23	1.090915
C11	C14	1.515911
C11	H24	1.091092
C12	H27	1.089949
C12	H26	1.090026
C12	H25	1.090109
C13	H28	1.090194
C13	H29	1.089793
C13	H30	1.089972
C14	H31	1.090383
C14	H33	1.091297
C14	H32	1.089542

Solvation input


CPCM Dielectric	-0.01983040Eh
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	-2002.87346386	Eh
Nuclear Repulsion	1519.08824272	Eh
Electronic Energy	-3521.96170659	Eh
One Electron Energy	-5781.70865981	Eh
Two Electron Energy	2259.74695322	Eh
Potential Energy	-4000.74025176	Eh
Kinetic Energy	1997.86678789	Eh
Virial Ratio	2.00250601
Dispersion correction	-0.014745400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.33389	5.61152	0.27763
y	-8.95744	8.44529	-0.51215
z	-2.16537	1.03050	-1.13487
μ [Debye]			3.24247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87346386	Eh
Final Single Point Energy	-2002.88820926
CPCM Dielectric	-0.0198304	Eh
Nuclear Repulsion	1519.08824272	Eh
Dispersion correction	-0.014745400	Eh

Report data

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