Disulfoton_CONF440_gas

Title:	Disulfoton_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384759
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_CONF440_gas
S	0.059498	-1.264180	-1.238030
S	-2.651350	0.880459	-0.732739
S	0.304573	-0.004968	1.952759
P	1.140947	-0.248277	0.233032
O	2.484771	-1.115776	0.212557
O	1.667669	1.085103	-0.480963
C	-1.515990	-1.676560	-0.429229
C	-2.688026	-0.904009	-1.012244
C	3.610001	-0.719643	1.008547
C	0.854138	2.256270	-0.628984
C	-3.161866	0.987603	1.006171
C	4.489468	-1.927178	1.221516
C	0.488761	2.461273	-2.079775
C	-4.636991	0.713835	1.232565
H	-1.411223	-1.512352	0.644472
H	-1.665853	-2.746542	-0.583617
H	-3.619128	-1.317523	-0.616984
H	-2.730099	-1.035268	-2.094473
H	4.151996	0.072967	0.487982
H	3.266520	-0.321266	1.967513
H	-0.042830	2.178143	-0.010802
H	1.446971	3.090048	-0.250080
H	-2.526069	0.337218	1.607845
H	-2.911396	2.006797	1.304974
H	5.366264	-1.641621	1.802965
H	3.961737	-2.707887	1.767630
H	4.834606	-2.340821	0.274564
H	-0.127585	1.642241	-2.446287
H	-0.084030	3.383061	-2.184648
H	1.376356	2.541797	-2.706982
H	-4.912749	-0.301345	0.945913
H	-4.886265	0.828370	2.288754
H	-5.258158	1.400907	0.659947

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	2.089405
S1	C7	1.818345
S2	C11	1.815465
S2	C8	1.806597
S3	P4	1.927740
P4	O6	1.601601
P4	O5	1.599636
O5	C9	1.434107
O6	C10	1.433658
C7	H15	1.091226
C7	C8	1.520003
C7	H16	1.091401
C8	H18	1.090971
C8	H17	1.092783
C9	C12	1.508960
C9	H20	1.093755
C9	H19	1.092235
C10	H21	1.092156
C10	C13	1.510073
C10	H22	1.090965
C11	C14	1.517299
C11	H24	1.091226
C11	H23	1.090527
C12	H26	1.089150
C12	H25	1.090136
C12	H27	1.089467
C13	H30	1.089815
C13	H28	1.088589
C13	H29	1.090312
C14	H33	1.088948
C14	H32	1.091234
C14	H31	1.090322

Total SCF energy

	Value	Units
Total Energy	-2002.86407143	Eh
Nuclear Repulsion	1567.57207418	Eh
Electronic Energy	-3570.43614560	Eh
One Electron Energy	-5878.54628578	Eh
Two Electron Energy	2308.11014017	Eh
Potential Energy	-4000.76408348	Eh
Kinetic Energy	1997.90001206	Eh
Virial Ratio	2.00248464
Dispersion correction	-0.015994666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.80617	5.66817	-0.13799
y	3.73845	-3.74785	-0.00940
z	1.91348	-1.95883	-0.04535
μ [Debye]			0.36998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86407143	Eh
Final Single Point Energy	-2002.88006609
Nuclear Repulsion	1567.57207418	Eh
Dispersion correction	-0.015994666	Eh

Report data

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