Disulfoton_CONF405_gas

Title:	Disulfoton_CONF405_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384763
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_CONF405_gas
S	0.387015	-0.982705	-1.617903
S	-3.761935	-0.458177	-0.140744
S	0.572354	0.819793	1.291573
P	1.523047	-0.043481	-0.148145
O	2.524635	-1.213870	0.272548
O	2.494261	0.900429	-1.007918
C	-1.188241	-1.284754	-0.731260
C	-2.176367	-0.157692	-0.962428
C	3.357892	-1.098350	1.436642
C	2.228984	2.290698	-1.219103
C	-3.356887	0.050896	1.556032
C	2.828960	-1.978280	2.544620
C	1.089694	2.539950	-2.181923
C	-4.586643	-0.113004	2.431864
H	-0.979910	-1.426285	0.327960
H	-1.570700	-2.226431	-1.123776
H	-2.390194	-0.054307	-2.027049
H	-1.761473	0.790195	-0.616370
H	4.355428	-1.408545	1.124553
H	3.421436	-0.060096	1.771544
H	2.031104	2.772043	-0.258333
H	3.161667	2.693253	-1.613023
H	-2.530304	-0.547464	1.941126
H	-3.027879	1.091015	1.544315
H	3.504446	-1.942859	3.399868
H	1.848035	-1.638647	2.874857
H	2.749751	-3.015964	2.221855
H	1.026005	3.607737	-2.392882
H	1.238893	2.015750	-3.125032
H	0.133196	2.227624	-1.764445
H	-5.417796	0.490026	2.067022
H	-4.914333	-1.151750	2.467713
H	-4.366850	0.202853	3.451666

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	1.832703
S1	P4	2.081562
S2	C8	1.810934
S2	C11	1.817214
S3	P4	1.929209
P4	O6	1.604192
P4	O5	1.596863
O5	C9	1.436237
O6	C10	1.431020
C7	C8	1.516608
C7	H16	1.089541
C7	H15	1.088752
C8	H18	1.091047
C8	H17	1.090793
C9	H20	1.092780
C9	H19	1.090275
C9	C12	1.510517
C10	H22	1.089551
C10	H21	1.092670
C10	C13	1.512326
C11	C14	1.518633
C11	H24	1.090977
C11	H23	1.090675
C12	H27	1.089605
C12	H25	1.090406
C12	H26	1.089321
C13	H29	1.089266
C13	H28	1.090289
C13	H30	1.089369
C14	H33	1.089987
C14	H31	1.089757
C14	H32	1.089798

Total SCF energy

	Value	Units
Total Energy	-2002.86479024	Eh
Nuclear Repulsion	1530.47100433	Eh
Electronic Energy	-3533.33579457	Eh
One Electron Energy	-5803.94043770	Eh
Two Electron Energy	2270.60464313	Eh
Potential Energy	-4000.75969494	Eh
Kinetic Energy	1997.89490470	Eh
Virial Ratio	2.00248756
Dispersion correction	-0.015058142	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.24508	5.97092	0.72583
y	3.60246	-3.30420	0.29826
z	8.93823	-8.73047	0.20776
μ [Debye]			2.06333

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86479024	Eh
Final Single Point Energy	-2002.87984838
Nuclear Repulsion	1530.47100433	Eh
Dispersion correction	-0.015058142	Eh

Report data

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