Disulfoton_CONF403_gas

Title:	Disulfoton_CONF403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384764
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_CONF403_gas
S	-0.054046	-1.168106	-1.650359
S	-2.305426	-1.892792	0.868561
S	-0.340352	1.608348	0.368674
P	0.823059	0.390893	-0.574215
O	1.913643	-0.386675	0.302878
O	1.760813	1.052175	-1.685899
C	-1.826787	-0.763536	-1.660422
C	-2.645544	-1.797372	-0.901904
C	1.518837	-1.110016	1.480844
C	2.295051	2.373983	-1.536606
C	-3.171279	-0.412471	1.463262
C	1.840635	-0.317970	2.726755
C	3.327804	2.484266	-0.437090
C	-2.746761	-0.129278	2.892547
H	-2.137344	-0.737388	-2.706143
H	-1.961302	0.238712	-1.251467
H	-2.459497	-2.795835	-1.300433
H	-3.708973	-1.594981	-1.054793
H	0.455772	-1.361399	1.439308
H	2.077514	-2.045979	1.455164
H	2.737740	2.600333	-2.505918
H	1.475949	3.076621	-1.365529
H	-2.908948	0.436881	0.832557
H	-4.248785	-0.575084	1.399340
H	1.591857	-0.908386	3.609212
H	2.900446	-0.069087	2.778288
H	1.263511	0.605151	2.763770
H	2.882841	2.357733	0.549279
H	4.120592	1.747135	-0.557453
H	3.779752	3.476232	-0.469505
H	-2.940877	-0.977822	3.548939
H	-1.684051	0.107078	2.936214
H	-3.295839	0.726718	3.284711

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	1.818348
S1	P4	2.087553
S2	C8	1.805362
S2	C11	1.815137
S3	P4	1.929964
P4	O6	1.597660
P4	O5	1.601024
O5	C9	1.437601
O6	C10	1.433484
C7	H15	1.091174
C7	C8	1.521358
C7	H16	1.090798
C8	H18	1.093260
C8	H17	1.091040
C9	H19	1.093172
C9	C12	1.511021
C9	H20	1.090324
C10	H21	1.089391
C10	H22	1.092655
C10	C13	1.512507
C11	H24	1.091581
C11	C14	1.517653
C11	H23	1.089956
C12	H25	1.090510
C12	H26	1.089861
C12	H27	1.089309
C13	H29	1.089203
C13	H30	1.090552
C13	H28	1.089462
C14	H32	1.089552
C14	H33	1.089958
C14	H31	1.090210

Total SCF energy

	Value	Units
Total Energy	-2002.86332332	Eh
Nuclear Repulsion	1589.79516052	Eh
Electronic Energy	-3592.65848384	Eh
One Electron Energy	-5922.99996364	Eh
Two Electron Energy	2330.34147981	Eh
Potential Energy	-4000.77299030	Eh
Kinetic Energy	1997.90966698	Eh
Virial Ratio	2.00247942
Dispersion correction	-0.016832939	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.22754	1.07897	-0.14857
y	4.69857	-4.51417	0.18439
z	12.52703	-12.60639	-0.07936
μ [Debye]			0.63480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86332332	Eh
Final Single Point Energy	-2002.88015626
Nuclear Repulsion	1589.79516052	Eh
Dispersion correction	-0.016832939	Eh

Report data

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