Ethoprophos_CONF739_gas

Title:	Ethoprophos_CONF739_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383996
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF739_gas
S	2.072155	-0.725324	0.324049
S	-0.580279	0.996951	1.171770
P	0.045369	-0.519681	-0.097440
O	-0.578763	-1.816264	0.614832
O	-0.267560	-0.350719	-1.534620
C	2.772414	0.330983	-0.997525
C	-2.343288	1.098899	0.680824
C	2.593539	1.823042	-0.773130
C	-2.587686	1.957129	-0.547441
C	3.197703	2.330953	0.525448
C	-4.070541	2.019536	-0.889168
C	-0.530442	-3.078322	-0.070571
C	-1.790097	-3.320023	-0.868947
H	2.337477	0.015780	-1.944452
H	3.831111	0.064374	-1.012135
H	-2.846573	1.512831	1.556661
H	-2.729864	0.086908	0.549229
H	3.059937	2.331151	-1.622286
H	1.532029	2.074947	-0.818236
H	-2.201758	2.962393	-0.365456
H	-2.025543	1.552065	-1.388728
H	4.261330	2.094239	0.589814
H	2.707090	1.889755	1.392638
H	3.094405	3.412616	0.604389
H	-4.469875	1.027745	-1.106503
H	-4.242471	2.640195	-1.768089
H	-4.656727	2.439684	-0.070199
H	-0.410685	-3.828927	0.710631
H	0.353639	-3.134795	-0.712305
H	-1.898830	-2.583130	-1.663116
H	-1.750503	-4.308523	-1.327632
H	-2.673356	-3.283580	-0.231580

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	C6	1.831039
S1	P3	2.080337
S2	C7	1.832927
S2	P3	2.074247
P3	O5	1.480527
P3	O4	1.605615
O4	C12	1.436977
C6	C8	1.519404
C6	H14	1.088666
C6	H15	1.091849
C7	C9	1.518198
C7	H16	1.091662
C7	H17	1.091276
C8	C10	1.519636
C8	H18	1.093969
C8	H19	1.091922
C9	H20	1.092069
C9	C11	1.523001
C9	H21	1.089883
C10	H24	1.089448
C10	H22	1.091549
C10	H23	1.089668
C11	H26	1.089624
C11	H27	1.091260
C11	H25	1.091032
C12	H29	1.093897
C12	H28	1.089966
C12	C13	1.510812
C13	H32	1.089822
C13	H31	1.090455
C13	H30	1.088824

Total SCF energy

	Value	Units
Total Energy	-1604.67295511	Eh
Nuclear Repulsion	1294.19642264	Eh
Electronic Energy	-2898.86937774	Eh
One Electron Energy	-4782.08012274	Eh
Two Electron Energy	1883.21074500	Eh
Potential Energy	-3205.03185455	Eh
Kinetic Energy	1600.35889944	Eh
Virial Ratio	2.00269568
Dispersion correction	-0.013827912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85078	7.68555	-0.16524
y	6.75409	-6.87427	-0.12017
z	-7.10174	7.09871	-0.00303
μ [Debye]			0.51939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67295511	Eh
Final Single Point Energy	-1604.68678302
Nuclear Repulsion	1294.19642264	Eh
Dispersion correction	-0.013827912	Eh

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