Disulfoton_CONF139_gas

Title:	Disulfoton_CONF139_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384811
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_CONF139_gas
S	0.367914	-1.104420	-1.602815
S	-3.230899	-1.867266	0.902729
S	-0.506584	1.954201	-0.311822
P	0.871192	0.645534	-0.573645
O	1.500953	0.198799	0.835800
O	2.122489	1.052912	-1.493706
C	-1.365011	-1.293101	-1.046718
C	-1.497827	-1.763767	0.388234
C	2.582531	-0.737320	0.931628
C	2.583877	2.407105	-1.582775
C	-3.603344	-0.115590	1.217991
C	2.149839	-1.957201	1.709780
C	3.273763	2.875560	-0.321028
C	-2.925425	0.448487	2.452124
H	-1.800651	-2.019022	-1.733039
H	-1.865616	-0.339328	-1.210251
H	-0.952814	-1.114599	1.073513
H	-1.080291	-2.765191	0.500581
H	2.948164	-1.029006	-0.056312
H	3.399406	-0.219147	1.436949
H	3.271638	2.410908	-2.427421
H	1.742716	3.059284	-1.827933
H	-3.358529	0.478650	0.336191
H	-4.688772	-0.083393	1.325680
H	1.760995	-1.687803	2.690993
H	1.382290	-2.511708	1.171522
H	3.002453	-2.620972	1.855811
H	4.088121	2.208316	-0.039179
H	3.697565	3.866284	-0.486827
H	2.577545	2.950961	0.513744
H	-3.179670	-0.128346	3.340125
H	-1.841253	0.462628	2.347308
H	-3.237941	1.481426	2.611736

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	2.091607
S1	C7	1.829720
S2	C8	1.810789
S2	C11	1.818371
S3	P4	1.918183
P4	O6	1.605682
P4	O5	1.607080
O5	C9	1.433636
O6	C10	1.433405
C7	C8	1.515999
C7	H16	1.089510
C7	H15	1.089853
C8	H18	1.090783
C8	H17	1.089984
C9	H20	1.091392
C9	H19	1.093066
C9	C12	1.510249
C10	H21	1.089246
C10	H22	1.092242
C10	C13	1.512415
C11	H24	1.091232
C11	H23	1.091158
C11	C14	1.516852
C12	H27	1.090352
C12	H25	1.089291
C12	H26	1.089188
C13	H29	1.090244
C13	H28	1.089877
C13	H30	1.089610
C14	H31	1.089001
C14	H32	1.089319
C14	H33	1.090919

Total SCF energy

	Value	Units
Total Energy	-2002.86461766	Eh
Nuclear Repulsion	1563.01215533	Eh
Electronic Energy	-3565.87677299	Eh
One Electron Energy	-5868.90253408	Eh
Two Electron Energy	2303.02576109	Eh
Potential Energy	-4000.75377723	Eh
Kinetic Energy	1997.88915957	Eh
Virial Ratio	2.00249036
Dispersion correction	-0.017240974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.04560	-3.72961	1.31598
y	1.21920	-1.21531	0.00389
z	11.50670	-11.39494	0.11176
μ [Debye]			3.35702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86461766	Eh
Final Single Point Energy	-2002.88185864
Nuclear Repulsion	1563.01215533	Eh
Dispersion correction	-0.017240974	Eh

Report data

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