Disulfoton_CONF830_gas

Title:	Disulfoton_CONF830_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384726
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_CONF830_gas
S	-0.481835	0.449023	-1.550705
S	-3.097664	-1.075120	1.710672
S	1.220020	1.303372	1.269244
P	1.285666	0.448038	-0.455802
O	1.708552	-1.092877	-0.469180
O	2.317506	1.058343	-1.521653
C	-1.725400	0.368026	-0.213078
C	-1.763097	-0.979951	0.482335
C	2.746512	-1.582205	0.395463
C	2.487247	2.477741	-1.642400
C	-4.370407	-1.985122	0.791841
C	2.150881	-2.337117	1.560170
C	3.753738	2.921839	-0.949178
C	-4.956087	-1.250244	-0.399013
H	-2.671578	0.587643	-0.706840
H	-1.524516	1.170348	0.496434
H	-0.829774	-1.145392	1.020576
H	-1.867568	-1.795150	-0.235466
H	3.367438	-2.231406	-0.222205
H	3.374948	-0.763166	0.753568
H	2.526782	2.685435	-2.711934
H	1.621328	3.006534	-1.234998
H	-3.967943	-2.955287	0.493778
H	-5.146764	-2.184941	1.532550
H	1.560536	-1.674233	2.191815
H	1.517542	-3.156148	1.219800
H	2.948287	-2.761202	2.171474
H	3.900801	3.991626	-1.100567
H	3.695504	2.737993	0.122793
H	4.625249	2.403292	-1.348155
H	-4.213356	-1.094389	-1.181809
H	-5.770593	-1.827410	-0.839965
H	-5.349241	-0.277941	-0.104967

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	2.079152
S1	C7	1.828185
S2	C8	1.816298
S2	C11	1.814450
S3	P4	1.926575
P4	O6	1.604121
P4	O5	1.597946
O5	C9	1.436806
O6	C10	1.434602
C7	H15	1.089626
C7	H16	1.089717
C7	C8	1.517255
C8	H18	1.091193
C8	H17	1.090030
C9	H19	1.090195
C9	H20	1.092701
C9	C12	1.510368
C10	H22	1.093350
C10	H21	1.090231
C10	C13	1.510556
C11	H23	1.091805
C11	H24	1.091470
C11	C14	1.516971
C12	H26	1.089854
C12	H27	1.090595
C12	H25	1.089448
C13	H28	1.090408
C13	H29	1.089180
C13	H30	1.089773
C14	H31	1.090280
C14	H32	1.091320
C14	H33	1.089223

Total SCF energy

	Value	Units
Total Energy	-2002.86441592	Eh
Nuclear Repulsion	1522.15779981	Eh
Electronic Energy	-3525.02221573	Eh
One Electron Energy	-5787.34269348	Eh
Two Electron Energy	2262.32047775	Eh
Potential Energy	-4000.76349543	Eh
Kinetic Energy	1997.89907951	Eh
Virial Ratio	2.00248528
Dispersion correction	-0.015110419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47086	3.56868	0.09781
y	-5.45640	5.06371	-0.39269
z	0.60306	-1.29216	-0.68910
μ [Debye]			2.03127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86441592	Eh
Final Single Point Energy	-2002.87952634
Nuclear Repulsion	1522.15779981	Eh
Dispersion correction	-0.015110419	Eh

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