Disulfoton_CONF273_gas

Title:	Disulfoton_CONF273_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384789
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_CONF273_gas
S	0.249816	-0.863744	-1.638922
S	-3.930428	-0.858443	-0.158014
S	0.180214	0.635097	1.440339
P	1.254042	-0.071592	0.002989
O	2.263110	-1.244989	0.393984
O	2.249803	0.963382	-0.712054
C	-1.326301	-1.399923	-0.871467
C	-2.388717	-0.321652	-0.945689
C	2.894993	-1.308490	1.679357
C	1.770468	2.231950	-1.169931
C	-3.545006	-0.539686	1.589903
C	3.960195	-0.251010	1.860203
C	2.897321	2.925165	-1.896998
C	-3.630547	0.925094	1.975053
H	-1.131846	-1.701353	0.156563
H	-1.632127	-2.289300	-1.421432
H	-2.630345	-0.095664	-1.985042
H	-2.033145	0.600658	-0.486044
H	2.135851	-1.231808	2.461516
H	3.326554	-2.307654	1.723927
H	0.913986	2.084888	-1.835341
H	1.429025	2.819867	-0.314270
H	-4.270089	-1.130585	2.151720
H	-2.559094	-0.944126	1.824862
H	4.486533	-0.426048	2.798902
H	4.690012	-0.279786	1.052192
H	3.530465	0.749132	1.904740
H	2.559253	3.898852	-2.251078
H	3.753451	3.084644	-1.242043
H	3.226868	2.348800	-2.760775
H	-3.418563	1.050885	3.038063
H	-2.902603	1.524023	1.428890
H	-4.622516	1.327060	1.774216

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	1.833199
S1	P4	2.081309
S2	C8	1.812581
S2	C11	1.818068
S3	P4	1.928339
P4	O5	1.596232
P4	O6	1.604368
O5	C9	1.433699
O6	C10	1.431320
C7	C8	1.515554
C7	H15	1.088815
C7	H16	1.089487
C8	H17	1.090738
C8	H18	1.090120
C9	H20	1.089293
C9	C12	1.511828
C9	H19	1.092680
C10	H21	1.094513
C10	H22	1.092879
C10	C13	1.509626
C11	H24	1.091238
C11	H23	1.091121
C11	C14	1.516983
C12	H27	1.089466
C12	H25	1.090333
C12	H26	1.089194
C13	H29	1.089660
C13	H30	1.089453
C13	H28	1.089830
C14	H31	1.091215
C14	H33	1.088997
C14	H32	1.089455

Total SCF energy

	Value	Units
Total Energy	-2002.86731094	Eh
Nuclear Repulsion	1534.96331763	Eh
Electronic Energy	-3537.83062857	Eh
One Electron Energy	-5812.88659023	Eh
Two Electron Energy	2275.05596166	Eh
Potential Energy	-4000.76406807	Eh
Kinetic Energy	1997.89675713	Eh
Virial Ratio	2.00248789
Dispersion correction	-0.015227757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.90388	-2.04896	0.85492
y	8.93558	-8.64138	0.29420
z	6.39979	-6.28960	0.11019
μ [Debye]			2.31511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86731094	Eh
Final Single Point Energy	-2002.8825387
Nuclear Repulsion	1534.96331763	Eh
Dispersion correction	-0.015227757	Eh

Report data

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