Disulfoton_CONF589_gas

Title:	Disulfoton_CONF589_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384745
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_CONF589_gas
S	-0.009645	-1.299474	-1.393005
S	-2.851420	0.550720	-0.696827
S	0.249498	-0.061988	1.819545
P	1.065897	-0.289238	0.087325
O	2.439663	-1.105072	0.066872
O	1.515805	1.053307	-0.663066
C	-1.491809	-1.900163	-0.528478
C	-2.757796	-1.221238	-1.028218
C	3.376030	-1.053506	1.149533
C	0.579304	2.106258	-0.914113
C	-3.300350	0.541753	1.061553
C	4.088714	0.276169	1.253279
C	1.345637	3.313779	-1.396152
C	-3.183337	1.950216	1.615564
H	-1.354484	-1.759480	0.544547
H	-1.546081	-2.974036	-0.715209
H	-3.627672	-1.717430	-0.588920
H	-2.848993	-1.336317	-2.109250
H	2.862529	-1.290756	2.084418
H	4.081901	-1.856431	0.939703
H	-0.146941	1.772073	-1.658141
H	0.025836	2.332127	0.001115
H	-4.318650	0.163611	1.170930
H	-2.623691	-0.118861	1.604141
H	4.554926	0.552493	0.308507
H	3.409646	1.074077	1.551551
H	4.870560	0.207379	2.010323
H	2.049577	3.665870	-0.642752
H	1.897651	3.098249	-2.310455
H	0.647883	4.123571	-1.609528
H	-2.151021	2.295623	1.570544
H	-3.809437	2.654298	1.067194
H	-3.495973	1.970007	2.659519

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	1.817978
S1	P4	2.090154
S2	C11	1.814805
S2	C8	1.805110
S3	P4	1.928402
P4	O5	1.597885
P4	O6	1.602477
O5	C9	1.432340
O6	C10	1.431351
C7	H15	1.090886
C7	H16	1.091337
C7	C8	1.520987
C8	H17	1.093560
C8	H18	1.090958
C9	C12	1.512190
C9	H20	1.089482
C9	H19	1.092694
C10	H22	1.093154
C10	C13	1.509217
C10	H21	1.092103
C11	H23	1.091737
C11	C14	1.518021
C11	H24	1.090266
C12	H25	1.089175
C12	H27	1.090473
C12	H26	1.089384
C13	H29	1.089552
C13	H30	1.090024
C13	H28	1.089546
C14	H32	1.090157
C14	H31	1.089499
C14	H33	1.089943

Total SCF energy

	Value	Units
Total Energy	-2002.86425910	Eh
Nuclear Repulsion	1579.49622604	Eh
Electronic Energy	-3582.36048514	Eh
One Electron Energy	-5902.40777156	Eh
Two Electron Energy	2320.04728642	Eh
Potential Energy	-4000.76987903	Eh
Kinetic Energy	1997.90561993	Eh
Virial Ratio	2.00248192
Dispersion correction	-0.016100788	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93289	1.86698	-0.06591
y	10.78140	-10.90146	-0.12006
z	5.12862	-5.03730	0.09132
μ [Debye]			0.41841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8642591	Eh
Final Single Point Energy	-2002.88035989
Nuclear Repulsion	1579.49622604	Eh
Dispersion correction	-0.016100788	Eh

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