Disulfoton_CONF197_gas

Title:	Disulfoton_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384799
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_CONF197_gas
S	0.425735	-1.416394	-1.238204
S	-3.692338	-0.967064	0.367975
S	0.706058	0.579032	1.548000
P	1.383039	0.098906	-0.195413
O	2.899089	-0.412159	-0.232036
O	1.386786	1.274943	-1.279007
C	-1.310295	-0.857879	-1.039929
C	-1.987321	-1.533850	0.134605
C	3.525841	-1.063611	0.880134
C	1.600627	2.643800	-0.898231
C	-3.417855	0.693629	1.069796
C	3.049782	-2.486468	1.064075
C	0.288882	3.391521	-0.862096
C	-3.624527	1.823702	0.076118
H	-1.814871	-1.095817	-1.975724
H	-1.319298	0.226635	-0.938782
H	-1.417724	-1.375350	1.050699
H	-2.046687	-2.610543	-0.030951
H	4.591068	-1.035573	0.653419
H	3.356765	-0.479859	1.787847
H	2.101154	2.705073	0.070922
H	2.273814	3.058374	-1.648733
H	-4.113522	0.794166	1.903672
H	-2.412396	0.721222	1.494172
H	3.630311	-2.961806	1.855254
H	2.000371	-2.523656	1.354963
H	3.177179	-3.071706	0.154035
H	-0.225670	3.335835	-1.821113
H	-0.364621	2.991646	-0.087193
H	0.469136	4.443498	-0.638494
H	-3.502447	2.790216	0.568908
H	-2.909811	1.776211	-0.744871
H	-4.623474	1.793264	-0.357093

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	2.073639
S1	C7	1.834408
S2	C8	1.811847
S2	C11	1.823676
S3	P4	1.930884
P4	O5	1.600293
P4	O6	1.599141
O5	C9	1.433224
O6	C10	1.436833
C7	C8	1.514870
C7	H16	1.089258
C7	H15	1.089460
C8	H17	1.090317
C8	H18	1.090963
C9	C12	1.511618
C9	H19	1.089447
C9	H20	1.092381
C10	C13	1.510320
C10	H22	1.090094
C10	H21	1.092492
C11	H24	1.091698
C11	C14	1.518939
C11	H23	1.090600
C12	H26	1.089616
C12	H25	1.090378
C12	H27	1.089452
C13	H30	1.090479
C13	H29	1.089698
C13	H28	1.089761
C14	H31	1.091739
C14	H32	1.089540
C14	H33	1.089263

Total SCF energy

	Value	Units
Total Energy	-2002.86372630	Eh
Nuclear Repulsion	1554.93051182	Eh
Electronic Energy	-3557.79423813	Eh
One Electron Energy	-5852.73701012	Eh
Two Electron Energy	2294.94277200	Eh
Potential Energy	-4000.76776427	Eh
Kinetic Energy	1997.90403796	Eh
Virial Ratio	2.00248245
Dispersion correction	-0.016522948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.27690	5.00113	0.72423
y	8.87632	-8.36060	0.51572
z	2.66446	-2.76599	-0.10154
μ [Debye]			2.27458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8637263	Eh
Final Single Point Energy	-2002.88024925
Nuclear Repulsion	1554.93051182	Eh
Dispersion correction	-0.016522948	Eh

Report data

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