Disulfoton_CONF290_gas

Title:	Disulfoton_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384784
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_CONF290_gas
S	-0.713345	0.747210	-1.240080
S	-3.390595	-1.075309	0.051310
S	1.341361	1.618665	1.354575
P	1.064491	0.500687	-0.188902
O	1.085697	-1.080508	0.076030
O	2.159431	0.635083	-1.354852
C	-1.842264	1.251754	0.096095
C	-2.356189	0.110171	0.952875
C	2.173009	-1.663007	0.814488
C	2.883204	1.847922	-1.592051
C	-2.235443	-2.439917	-0.270867
C	1.728739	-2.043302	2.206667
C	2.029963	2.938513	-2.199914
C	-1.916372	-3.266419	0.959740
H	-2.666906	1.743768	-0.420280
H	-1.332321	1.999347	0.706798
H	-2.979153	0.532704	1.744293
H	-1.535020	-0.405724	1.452850
H	2.488877	-2.537183	0.244954
H	3.023371	-0.977909	0.861597
H	3.333208	2.190318	-0.657264
H	3.686952	1.561505	-2.269638
H	-2.739988	-3.050615	-1.021670
H	-1.332972	-2.046644	-0.735566
H	2.552563	-2.520580	2.737794
H	1.427912	-1.163128	2.771800
H	0.897451	-2.746181	2.180162
H	2.664485	3.786783	-2.458323
H	1.531121	2.599930	-3.106957
H	1.272667	3.291932	-1.501386
H	-1.440535	-2.663642	1.733679
H	-2.817511	-3.703676	1.387226
H	-1.228174	-4.075723	0.708158

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	2.080012
S1	C7	1.820546
S2	C8	1.813333
S2	C11	1.816681
S3	P4	1.925838
P4	O6	1.605115
P4	O5	1.603377
O5	C9	1.437662
O6	C10	1.432162
C7	H16	1.091740
C7	H15	1.090301
C7	C8	1.517037
C8	H18	1.091073
C8	H17	1.092227
C9	H20	1.093021
C9	H19	1.090103
C9	C12	1.510021
C10	H22	1.089573
C10	H21	1.092504
C10	C13	1.512252
C11	C14	1.516346
C11	H24	1.088606
C11	H23	1.091432
C12	H25	1.090218
C12	H26	1.088383
C12	H27	1.088936
C13	H28	1.090392
C13	H29	1.089132
C13	H30	1.089194
C14	H31	1.090295
C14	H32	1.089031
C14	H33	1.091734

Total SCF energy

	Value	Units
Total Energy	-2002.86388411	Eh
Nuclear Repulsion	1578.14984504	Eh
Electronic Energy	-3581.01372915	Eh
One Electron Energy	-5899.33922211	Eh
Two Electron Energy	2318.32549296	Eh
Potential Energy	-4000.77286998	Eh
Kinetic Energy	1997.90898587	Eh
Virial Ratio	2.00248004
Dispersion correction	-0.017007166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27080	-2.43248	0.83832
y	-8.31146	8.06224	-0.24922
z	4.54056	-4.65771	-0.11715
μ [Debye]			2.24287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86388411	Eh
Final Single Point Energy	-2002.88089128
Nuclear Repulsion	1578.14984504	Eh
Dispersion correction	-0.017007166	Eh

Report data

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