Disulfoton_CONF442_gas

Title:	Disulfoton_CONF442_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384758
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_CONF442_gas
S	-0.063319	-1.483939	-0.608341
S	-3.443290	-0.731239	-0.528156
S	1.317741	0.068449	2.115573
P	1.158615	-0.004864	0.198014
O	2.525102	-0.206458	-0.618981
O	0.581826	1.315388	-0.506821
C	-1.210315	-1.783760	0.773431
C	-2.321733	-0.759979	0.897638
C	3.643585	-0.912525	-0.070086
C	1.177534	2.591525	-0.232852
C	-2.894065	0.753111	-1.419527
C	3.423240	-2.407086	-0.001934
C	0.256722	3.667035	-0.754389
C	-3.328961	2.048006	-0.759864
H	-0.628982	-1.842023	1.695318
H	-1.620387	-2.773565	0.570663
H	-1.913337	0.235728	1.077520
H	-2.921693	-1.009696	1.775469
H	4.475538	-0.672791	-0.731788
H	3.873038	-0.513977	0.921006
H	1.332358	2.701446	0.843860
H	2.153596	2.644775	-0.721226
H	-1.814245	0.711629	-1.553969
H	-3.341534	0.659311	-2.410437
H	4.345361	-2.891057	0.321402
H	2.644497	-2.665613	0.714768
H	3.147281	-2.817085	-0.972607
H	0.698364	4.646191	-0.569208
H	0.095386	3.568624	-1.827367
H	-0.711009	3.635291	-0.255141
H	-4.412394	2.095382	-0.660513
H	-2.899350	2.154679	0.236997
H	-3.001280	2.906412	-1.349371

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	1.820655
S1	P4	2.081104
S2	C8	1.814278
S2	C11	1.816449
S3	P4	1.925546
P4	O6	1.603915
P4	O5	1.604808
O5	C9	1.432069
O6	C10	1.434731
C7	C8	1.516181
C7	H16	1.090407
C7	H15	1.091429
C8	H17	1.091136
C8	H18	1.092199
C9	C12	1.512253
C9	H19	1.089710
C9	H20	1.092590
C10	H21	1.093326
C10	H22	1.092722
C10	C13	1.508846
C11	H24	1.091297
C11	C14	1.516919
C11	H23	1.088947
C12	H26	1.089467
C12	H25	1.090450
C12	H27	1.089247
C13	H29	1.089493
C13	H28	1.089994
C13	H30	1.089385
C14	H32	1.090723
C14	H31	1.089010
C14	H33	1.091675

Total SCF energy

	Value	Units
Total Energy	-2002.86488144	Eh
Nuclear Repulsion	1570.26591435	Eh
Electronic Energy	-3573.13079579	Eh
One Electron Energy	-5883.58682307	Eh
Two Electron Energy	2310.45602728	Eh
Potential Energy	-4000.77259252	Eh
Kinetic Energy	1997.90771108	Eh
Virial Ratio	2.00248118
Dispersion correction	-0.016539605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38494	2.09836	0.71342
y	10.31238	-9.82126	0.49112
z	-2.80012	2.55414	-0.24598
μ [Debye]			2.28856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.86488144	Eh
Final Single Point Energy	-2002.88142104
Nuclear Repulsion	1570.26591435	Eh
Dispersion correction	-0.016539605	Eh

Report data

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