Disulfoton_CONF202_gas

Title:	Disulfoton_CONF202_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384797
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_CONF202_gas
S	-0.204546	-1.241536	-0.322053
S	-2.638164	1.145780	-0.527278
S	1.577271	0.048360	2.271107
P	1.328941	0.007537	0.371303
O	2.538513	-0.525914	-0.538257
O	1.054842	1.459246	-0.231261
C	-1.455818	-0.950212	0.963695
C	-2.030954	0.453956	1.027368
C	3.544642	-1.412002	-0.033167
C	0.828841	1.705098	-1.627063
C	-3.830654	-0.111037	-1.057561
C	3.047019	-2.829522	0.136818
C	0.393063	3.140830	-1.783812
C	-4.993996	-0.308882	-0.103459
H	-1.015396	-1.204923	1.929387
H	-2.233132	-1.687493	0.755852
H	-1.271778	1.155573	1.375921
H	-2.823300	0.465138	1.779345
H	4.348652	-1.367446	-0.767302
H	3.928378	-1.023622	0.912792
H	1.750796	1.514385	-2.181115
H	0.053098	1.030340	-1.996962
H	-4.189873	0.246850	-2.023852
H	-3.311367	-1.050922	-1.256257
H	3.880354	-3.470263	0.426984
H	2.289248	-2.895924	0.916533
H	2.625426	-3.220899	-0.788448
H	1.147715	3.832482	-1.411052
H	0.230667	3.355822	-2.840110
H	-0.542700	3.326356	-1.258244
H	-5.527355	0.626100	0.061005
H	-5.699051	-1.038256	-0.505135
H	-4.665893	-0.679544	0.868133

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	1.817608
S1	P4	2.095831
S2	C11	1.811856
S2	C8	1.806723
S3	P4	1.916400
P4	O6	1.595516
P4	O5	1.604660
O5	C9	1.432677
O6	C10	1.435194
C7	H16	1.091329
C7	H15	1.091517
C7	C8	1.518724
C8	H17	1.090919
C8	H18	1.092432
C9	C12	1.511915
C9	H19	1.089666
C9	H20	1.092214
C10	H22	1.092658
C10	C13	1.508575
C10	H21	1.092404
C11	H23	1.091256
C11	H24	1.092027
C11	C14	1.517504
C12	H25	1.090501
C12	H26	1.089303
C12	H27	1.089511
C13	H29	1.090119
C13	H28	1.089418
C13	H30	1.089171
C14	H32	1.091069
C14	H33	1.090428
C14	H31	1.088904

Total SCF energy

	Value	Units
Total Energy	-2002.86456244	Eh
Nuclear Repulsion	1573.65774428	Eh
Electronic Energy	-3576.52230672	Eh
One Electron Energy	-5890.50543696	Eh
Two Electron Energy	2313.98313024	Eh
Potential Energy	-4000.76723607	Eh
Kinetic Energy	1997.90267363	Eh
Virial Ratio	2.00248355
Dispersion correction	-0.016323646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.00764	10.49888	-0.50877
y	-2.42843	1.71981	-0.70862
z	-6.56720	5.70595	-0.86126
μ [Debye]			3.11591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86456244	Eh
Final Single Point Energy	-2002.88088609
Nuclear Repulsion	1573.65774428	Eh
Dispersion correction	-0.016323646	Eh

Report data

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