Disulfoton_CONF107_gas

Title:	Disulfoton_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384819
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_CONF107_gas
S	0.193337	-0.387087	-1.591153
S	-3.500664	-1.918815	0.347224
S	-0.138854	1.813028	0.997802
P	1.003288	0.574379	0.088630
O	1.565308	-0.555914	1.063421
O	2.357471	1.144720	-0.561624
C	-1.554000	-0.561136	-1.088799
C	-1.749429	-1.551952	0.043992
C	2.440108	-1.611862	0.644463
C	2.329501	2.294167	-1.415003
C	-3.919974	-0.746596	1.669464
C	3.864876	-1.337692	1.065931
C	3.750308	2.641856	-1.787463
C	-3.979524	0.710623	1.252322
H	-2.064013	-0.900849	-1.990293
H	-1.936958	0.426879	-0.838657
H	-1.297244	-1.187436	0.967855
H	-1.265890	-2.498234	-0.202282
H	2.062377	-2.515733	1.123654
H	2.371456	-1.769556	-0.435111
H	1.736518	2.073135	-2.307187
H	1.846326	3.122310	-0.890934
H	-4.897172	-1.083910	2.020251
H	-3.224467	-0.889728	2.498512
H	3.935610	-1.186528	2.142292
H	4.490964	-2.191909	0.806243
H	4.268066	-0.459037	0.565914
H	4.342343	2.887328	-0.906542
H	4.237321	1.822325	-2.315209
H	3.750331	3.510740	-2.445148
H	-2.993715	1.095828	0.994356
H	-4.640531	0.847679	0.397354
H	-4.356273	1.322115	2.074260

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	2.098120
S1	C7	1.826428
S2	C8	1.814762
S2	C11	1.816105
S3	P4	1.914506
P4	O6	1.606839
P4	O5	1.594881
O5	C9	1.433816
O6	C10	1.431875
C7	H16	1.088761
C7	C8	1.517605
C7	H15	1.090050
C8	H17	1.091268
C8	H18	1.090830
C9	H20	1.093188
C9	C12	1.510883
C9	H19	1.090545
C10	C13	1.509406
C10	H22	1.092670
C10	H21	1.093836
C11	H24	1.091576
C11	H23	1.091672
C11	C14	1.516918
C12	H25	1.089223
C12	H27	1.088400
C12	H26	1.090464
C13	H28	1.089396
C13	H30	1.089729
C13	H29	1.089646
C14	H31	1.089380
C14	H33	1.091533
C14	H32	1.089351

Total SCF energy

	Value	Units
Total Energy	-2002.86598257	Eh
Nuclear Repulsion	1532.50556254	Eh
Electronic Energy	-3535.37154511	Eh
One Electron Energy	-5807.88693055	Eh
Two Electron Energy	2272.51538544	Eh
Potential Energy	-4000.75846605	Eh
Kinetic Energy	1997.89248348	Eh
Virial Ratio	2.00248937
Dispersion correction	-0.015476108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.98916	-4.02755	0.96161
y	1.05332	-1.23903	-0.18570
z	0.57717	-1.11548	-0.53831
μ [Debye]			2.84063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86598257	Eh
Final Single Point Energy	-2002.88145867
Nuclear Repulsion	1532.50556254	Eh
Dispersion correction	-0.015476108	Eh

Report data

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