Disulfoton_CONF150_gas

Title:	Disulfoton_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384806
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_CONF150_gas
S	0.340988	-1.300364	-1.158231
S	-3.964517	-0.942575	-0.181592
S	-0.019047	1.050622	1.284522
P	1.202146	0.003973	0.240868
O	2.184718	-0.862033	1.148012
O	2.238580	0.773374	-0.715104
C	-1.300419	-1.612261	-0.407474
C	-2.342184	-0.643897	-0.931648
C	3.228131	-1.691849	0.619255
C	1.778604	1.781859	-1.626272
C	-3.758760	-0.091632	1.412555
C	4.575593	-1.018391	0.743373
C	2.040010	3.163114	-1.072898
C	-3.859170	1.418374	1.313498
H	-1.208251	-1.554060	0.675677
H	-1.556076	-2.639422	-0.664425
H	-2.468282	-0.764908	-2.008240
H	-2.031859	0.385863	-0.753196
H	3.199335	-2.610281	1.205876
H	3.020315	-1.968387	-0.418086
H	2.323427	1.617197	-2.556392
H	0.715441	1.645265	-1.844391
H	-4.549199	-0.490542	2.050149
H	-2.810817	-0.388428	1.863909
H	4.781903	-0.738541	1.775703
H	5.357253	-1.707219	0.421131
H	4.636954	-0.125212	0.124556
H	1.754236	3.913341	-1.811290
H	1.460357	3.338378	-0.167638
H	3.095795	3.304042	-0.843126
H	-3.076033	1.831806	0.678916
H	-4.822797	1.723252	0.907827
H	-3.744005	1.870313	2.300215

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	1.831702
S1	P4	2.097705
S2	C8	1.812114
S2	C11	1.818721
S3	P4	1.917290
P4	O6	1.606255
P4	O5	1.593212
O5	C9	1.434186
O6	C10	1.434868
C7	H15	1.088622
C7	H16	1.089240
C7	C8	1.515837
C8	H17	1.090685
C8	H18	1.090207
C9	C12	1.511491
C9	H20	1.093498
C9	H19	1.090170
C10	H22	1.093869
C10	C13	1.510768
C10	H21	1.090444
C11	H24	1.091056
C11	C14	1.516579
C11	H23	1.091077
C12	H25	1.089305
C12	H27	1.088333
C12	H26	1.090558
C13	H29	1.089133
C13	H30	1.089650
C13	H28	1.090747
C14	H33	1.091385
C14	H31	1.089460
C14	H32	1.089081

Total SCF energy

	Value	Units
Total Energy	-2002.86516653	Eh
Nuclear Repulsion	1537.76223482	Eh
Electronic Energy	-3540.62740135	Eh
One Electron Energy	-5818.44952837	Eh
Two Electron Energy	2277.82212702	Eh
Potential Energy	-4000.75576330	Eh
Kinetic Energy	1997.89059677	Eh
Virial Ratio	2.00248991
Dispersion correction	-0.015510058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.94213	-1.89413	1.04799
y	7.31598	-7.43044	-0.11446
z	-0.19902	-0.41597	-0.61498
μ [Debye]			3.10224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86516653	Eh
Final Single Point Energy	-2002.88067659
Nuclear Repulsion	1537.76223482	Eh
Dispersion correction	-0.015510058	Eh

Report data

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