Disulfoton_CONF588_gas

Title:	Disulfoton_CONF588_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384746
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_CONF588_gas
S	0.009790	-0.576113	-1.945367
S	-3.467934	-1.623038	0.615641
S	0.161895	1.553102	0.703434
P	1.119242	0.327268	-0.434700
O	1.815361	-0.916423	0.289303
O	2.356961	0.925732	-1.259442
C	-1.657515	-0.582484	-1.198779
C	-1.807206	-1.620685	-0.104609
C	2.631291	-0.738497	1.455174
C	2.231342	2.167692	-1.965373
C	-3.374762	-0.135893	1.657742
C	2.648604	-2.037107	2.223946
C	2.907297	3.284369	-1.205368
C	-4.599242	-0.073848	2.554046
H	-2.335291	-0.792334	-2.026483
H	-1.867483	0.423497	-0.837223
H	-1.075757	-1.459609	0.689176
H	-1.635230	-2.620800	-0.504019
H	3.637836	-0.455017	1.139186
H	2.229456	0.070386	2.071190
H	2.700553	2.009455	-2.936803
H	1.179098	2.405348	-2.144973
H	-2.461214	-0.181643	2.253079
H	-3.311552	0.757888	1.035911
H	3.289771	-1.934690	3.099310
H	1.650263	-2.305312	2.567653
H	3.035896	-2.855014	1.617335
H	2.413208	3.462956	-0.251532
H	3.956392	3.056989	-1.019437
H	2.862519	4.204788	-1.787871
H	-5.520104	-0.032403	1.971903
H	-4.653935	-0.942779	3.209569
H	-4.562170	0.818359	3.179177

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	2.080648
S1	C7	1.826839
S2	C8	1.810189
S2	C11	1.818311
S3	P4	1.927312
P4	O6	1.603218
P4	O5	1.598602
O5	C9	1.434104
O6	C10	1.434079
C7	C8	1.515743
C7	H15	1.090189
C7	H16	1.089407
C8	H17	1.091356
C8	H18	1.090566
C9	H20	1.093270
C9	H19	1.092402
C9	C12	1.509204
C10	H21	1.090355
C10	H22	1.093597
C10	C13	1.510460
C11	H23	1.091370
C11	C14	1.518737
C11	H24	1.090648
C12	H25	1.089884
C12	H26	1.089382
C12	H27	1.089470
C13	H30	1.090177
C13	H29	1.089437
C13	H28	1.088954
C14	H33	1.090044
C14	H31	1.090227
C14	H32	1.089836

Total SCF energy

	Value	Units
Total Energy	-2002.86763536	Eh
Nuclear Repulsion	1524.20607058	Eh
Electronic Energy	-3527.07370593	Eh
One Electron Energy	-5791.38461024	Eh
Two Electron Energy	2264.31090430	Eh
Potential Energy	-4000.76282411	Eh
Kinetic Energy	1997.89518875	Eh
Virial Ratio	2.00248884
Dispersion correction	-0.014560723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23735	1.02928	0.79193
y	3.35359	-3.00878	0.34481
z	10.80869	-10.77957	0.02912
μ [Debye]			2.19670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86763536	Eh
Final Single Point Energy	-2002.88219608
Nuclear Repulsion	1524.20607058	Eh
Dispersion correction	-0.014560723	Eh

Report data

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