Disulfoton_CONF406_gas

Title:	Disulfoton_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384762
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_CONF406_gas
S	-0.233581	0.335167	-1.601873
S	-3.395212	-0.735748	1.338640
S	1.216371	1.124506	1.383776
P	1.365186	0.167028	-0.280595
O	1.536606	-1.420490	-0.160929
O	2.597633	0.553749	-1.231407
C	-1.628646	0.454820	-0.426584
C	-1.891061	-0.830260	0.335587
C	2.268469	-2.016638	0.918348
C	3.203439	1.851037	-1.213975
C	-4.665279	-0.975626	0.063504
C	3.752029	-1.723667	0.870255
C	2.347690	2.911374	-1.869681
C	-6.032254	-1.034876	0.724017
H	-2.476305	0.723883	-1.058088
H	-1.442303	1.282789	0.256837
H	-1.079936	-1.020157	1.038916
H	-1.945133	-1.687330	-0.337960
H	1.843795	-1.686074	1.869557
H	2.081747	-3.085190	0.818291
H	3.436893	2.129941	-0.183354
H	4.143477	1.724117	-1.750328
H	-4.634684	-0.158701	-0.659898
H	-4.460599	-1.904154	-0.473411
H	4.259435	-2.316051	1.632303
H	4.179402	-1.980661	-0.098084
H	3.962097	-0.674860	1.078160
H	2.070769	2.631564	-2.885681
H	1.436351	3.098680	-1.302824
H	2.907814	3.845747	-1.916465
H	-6.092338	-1.859737	1.433487
H	-6.254145	-0.112173	1.260018
H	-6.809057	-1.179910	-0.026648

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	2.080890
S1	C7	1.828067
S2	C8	1.810392
S2	C11	1.815650
S3	P4	1.925887
P4	O6	1.603908
P4	O5	1.601224
O5	C9	1.433825
O6	C10	1.431873
C7	H16	1.089642
C7	H15	1.090742
C7	C8	1.516970
C8	H17	1.090255
C8	H18	1.091402
C9	H19	1.092895
C9	C12	1.512976
C9	H20	1.089348
C10	H22	1.089704
C10	H21	1.092917
C10	C13	1.512141
C11	H24	1.091941
C11	C14	1.519345
C11	H23	1.091610
C12	H26	1.089208
C12	H27	1.089656
C12	H25	1.090457
C13	H30	1.090404
C13	H28	1.089603
C13	H29	1.089472
C14	H31	1.089657
C14	H33	1.089934
C14	H32	1.089914

Total SCF energy

	Value	Units
Total Energy	-2002.86495678	Eh
Nuclear Repulsion	1517.20632487	Eh
Electronic Energy	-3520.07128164	Eh
One Electron Energy	-5777.46465547	Eh
Two Electron Energy	2257.39337382	Eh
Potential Energy	-4000.75967634	Eh
Kinetic Energy	1997.89471956	Eh
Virial Ratio	2.00248774
Dispersion correction	-0.014702969	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.31580	5.53538	0.21958
y	-2.02068	1.76988	-0.25080
z	-0.80866	0.10951	-0.69915
μ [Debye]			1.96875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86495678	Eh
Final Single Point Energy	-2002.87965975
Nuclear Repulsion	1517.20632487	Eh
Dispersion correction	-0.014702969	Eh

Report data

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