Disulfoton_CONF427_water

Title:	Disulfoton_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384467
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_CONF427_water
S	-0.264115	1.154912	1.606861
S	-3.887583	-0.832386	-0.034878
S	2.986125	0.700610	1.300123
P	1.276752	0.325547	0.495302
O	0.850272	-1.211950	0.377445
O	1.080224	0.804487	-1.025210
C	-1.752933	0.814631	0.586079
C	-2.430528	-0.480580	0.984073
C	1.792050	-2.246756	0.017428
C	1.687854	2.002082	-1.547603
C	-3.143069	-1.184492	-1.656673
C	2.218314	-2.188781	-1.428384
C	1.069200	3.268221	-1.007605
C	-2.199279	-2.369777	-1.674132
H	-1.465621	0.829985	-0.463988
H	-2.413689	1.665074	0.752965
H	-2.801246	-0.414996	2.007793
H	-1.740540	-1.321951	0.949659
H	2.654087	-2.189292	0.684970
H	1.266103	-3.175806	0.228136
H	2.760602	1.974610	-1.347676
H	1.545759	1.932861	-2.624637
H	-3.998304	-1.369189	-2.308997
H	-2.650898	-0.289209	-2.038807
H	2.807506	-3.078910	-1.650801
H	1.360525	-2.181103	-2.101114
H	2.842695	-1.321821	-1.643442
H	1.493945	4.117374	-1.543917
H	-0.010670	3.285783	-1.156133
H	1.277773	3.410564	0.052281
H	-1.869871	-2.565009	-2.696179
H	-1.305428	-2.188199	-1.078490
H	-2.683687	-3.270317	-1.297658

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	1.836945
S1	P4	2.073085
S2	C8	1.812467
S2	C11	1.818928
S3	P4	1.926231
P4	O5	1.599898
P4	O6	1.606226
O5	C9	1.444777
O6	C10	1.440952
C7	C8	1.514961
C7	H16	1.089818
C7	H15	1.088772
C8	H17	1.090750
C8	H18	1.088656
C9	H19	1.091798
C9	H20	1.088187
C9	C12	1.508454
C10	H21	1.091565
C10	H22	1.088570
C10	C13	1.509118
C11	C14	1.515238
C11	H23	1.091360
C11	H24	1.090775
C12	H25	1.090388
C12	H26	1.090150
C12	H27	1.089826
C13	H30	1.089552
C13	H28	1.090458
C13	H29	1.090178
C14	H33	1.089659
C14	H31	1.091423
C14	H32	1.089371

Solvation input


CPCM Dielectric	-0.02055954Eh
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	-2002.87335746	Eh
Nuclear Repulsion	1558.77740315	Eh
Electronic Energy	-3561.65076061	Eh
One Electron Energy	-5860.38227870	Eh
Two Electron Energy	2298.73151809	Eh
Potential Energy	-4000.72134002	Eh
Kinetic Energy	1997.84798256	Eh
Virial Ratio	2.00251539
Dispersion correction	-0.017192560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.64241	3.30504	-0.33737
y	-6.18910	5.86807	-0.32103
z	-17.41102	15.29579	-2.11524
μ [Debye]			5.50527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.87335746	Eh
Final Single Point Energy	-2002.89055002
CPCM Dielectric	-0.02055954	Eh
Nuclear Repulsion	1558.77740315	Eh
Dispersion correction	-0.017192560	Eh

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