Disulfoton_CONF4_gas

Title:	Disulfoton_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384766
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_CONF4_gas
S	0.593529	-1.139684	-1.159920
S	-3.772080	-0.596590	-0.527317
S	0.279804	0.165028	1.973667
P	1.130845	0.310450	0.259505
O	2.729247	0.182724	0.231467
O	0.891764	1.737219	-0.417158
C	-1.148320	-1.431445	-0.689104
C	-2.069955	-0.287139	-1.062172
C	3.458412	-0.582904	1.198904
C	1.037061	2.055730	-1.804541
C	-3.655606	-0.177322	1.238371
C	3.328364	-2.075129	0.992803
C	2.466192	2.024321	-2.298855
C	-3.512592	1.307625	1.512289
H	-1.168393	-1.636321	0.380689
H	-1.433800	-2.344207	-1.212112
H	-2.099591	-0.158917	-2.144976
H	-1.722129	0.655245	-0.637416
H	4.493194	-0.263257	1.079932
H	3.130659	-0.302459	2.202206
H	0.412196	1.385527	-2.400056
H	0.625970	3.060569	-1.895121
H	-4.579774	-0.562752	1.671980
H	-2.837163	-0.735385	1.695843
H	3.601703	-2.366661	-0.020686
H	3.995359	-2.590874	1.684312
H	2.314411	-2.421467	1.188633
H	2.870292	1.013876	-2.331590
H	2.496467	2.424952	-3.312699
H	3.117657	2.635189	-1.675632
H	-4.326577	1.872218	1.059796
H	-3.521508	1.493677	2.587314
H	-2.568385	1.697916	1.134416

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	P4	2.099134
S1	C7	1.827794
S2	C8	1.810817
S2	C11	1.818518
S3	P4	1.919315
P4	O6	1.597092
P4	O5	1.603742
O5	C9	1.433109
O6	C10	1.430871
C7	H15	1.089419
C7	H16	1.090032
C7	C8	1.515924
C8	H17	1.090772
C8	H18	1.090637
C9	H20	1.092102
C9	C12	1.511994
C9	H19	1.089542
C10	H22	1.089450
C10	C13	1.512530
C10	H21	1.092825
C11	H24	1.091130
C11	H23	1.091173
C11	C14	1.516757
C12	H27	1.089220
C12	H25	1.089433
C12	H26	1.090440
C13	H29	1.090551
C13	H28	1.088746
C13	H30	1.089024
C14	H33	1.089331
C14	H32	1.091042
C14	H31	1.089076

Total SCF energy

	Value	Units
Total Energy	-2002.86396657	Eh
Nuclear Repulsion	1563.89491015	Eh
Electronic Energy	-3566.75887672	Eh
One Electron Energy	-5870.69852917	Eh
Two Electron Energy	2303.93965245	Eh
Potential Energy	-4000.75720295	Eh
Kinetic Energy	1997.89323638	Eh
Virial Ratio	2.00248799
Dispersion correction	-0.016781446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.65057	-0.74667	0.90390
y	2.30131	-2.31240	-0.01108
z	-1.27352	0.66886	-0.60466
μ [Debye]			2.76434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86396657	Eh
Final Single Point Energy	-2002.88074801
Nuclear Repulsion	1563.89491015	Eh
Dispersion correction	-0.016781446	Eh

Report data

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