Disulfoton_CONF819_water

Title:	Disulfoton_CONF819_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384413
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_CONF819_water
S	0.169476	0.035936	1.864897
S	-3.703519	-1.148586	-0.001176
S	3.163552	0.679931	0.721119
P	1.353395	0.310264	0.176412
O	1.112347	-0.943615	-0.787436
O	0.624902	1.380856	-0.757929
C	-1.542586	0.079785	1.208764
C	-2.000455	-1.237099	0.616609
C	1.592773	-2.256557	-0.435850
C	0.905350	2.793046	-0.691585
C	-3.542050	0.021854	-1.384878
C	2.847066	-2.585254	-1.206688
C	0.391887	3.445642	0.568505
C	-2.544864	-0.389824	-2.449001
H	-1.616696	0.903117	0.500544
H	-2.153800	0.342723	2.072694
H	-2.006952	-2.015450	1.380668
H	-1.340274	-1.576433	-0.179375
H	1.763142	-2.331019	0.640910
H	0.785310	-2.943813	-0.684836
H	1.979803	2.949048	-0.802617
H	0.413092	3.207793	-1.569169
H	-4.547277	0.074359	-1.806779
H	-3.315174	1.018232	-1.003201
H	2.684850	-2.510091	-2.281972
H	3.670262	-1.927634	-0.929976
H	3.144429	-3.610446	-0.985251
H	0.540650	4.522659	0.485497
H	-0.673725	3.266096	0.712469
H	0.927073	3.107047	1.455168
H	-1.520914	-0.383836	-2.075751
H	-2.761219	-1.386147	-2.833711
H	-2.586173	0.311515	-3.284036

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	1.834009
S1	P4	2.080361
S2	C8	1.813814
S2	C11	1.819515
S3	P4	1.926143
P4	O6	1.596829
P4	O5	1.599787
O5	C9	1.441610
O6	C10	1.441296
C7	H15	1.088551
C7	H16	1.090456
C7	C8	1.514752
C8	H18	1.088383
C8	H17	1.090715
C9	H19	1.092695
C9	H20	1.089179
C9	C12	1.508471
C10	C13	1.509090
C10	H21	1.091382
C10	H22	1.088341
C11	C14	1.515327
C11	H24	1.090834
C11	H23	1.091439
C12	H27	1.090173
C12	H25	1.090045
C12	H26	1.089351
C13	H30	1.089606
C13	H28	1.090407
C13	H29	1.090179
C14	H31	1.089874
C14	H32	1.089711
C14	H33	1.091268

Solvation input


CPCM Dielectric	-0.02143825Eh
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	-2002.87384015	Eh
Nuclear Repulsion	1559.75032566	Eh
Electronic Energy	-3562.62416581	Eh
One Electron Energy	-5862.19687698	Eh
Two Electron Energy	2299.57271117	Eh
Potential Energy	-4000.72590766	Eh
Kinetic Energy	1997.85206752	Eh
Virial Ratio	2.00251359
Dispersion correction	-0.017152241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.64891	6.48763	-1.16128
y	0.56029	-0.25447	0.30582
z	-11.18283	10.37779	-0.80504
μ [Debye]			3.67479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87384015	Eh
Final Single Point Energy	-2002.89099239
CPCM Dielectric	-0.02143825	Eh
Nuclear Repulsion	1559.75032566	Eh
Dispersion correction	-0.017152241	Eh

Report data

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