Ethoprophos_CONF778_gas

Title:	Ethoprophos_CONF778_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383990
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_CONF778_gas
S	1.143235	0.318881	-1.124533
S	-1.564406	0.446017	0.877388
P	-0.389207	-0.820104	-0.279213
O	0.227054	-1.680675	0.927908
O	-1.067308	-1.554571	-1.364391
C	1.868852	1.200051	0.304663
C	-2.302839	1.400015	-0.498014
C	2.922581	0.418162	1.071870
C	-3.225088	2.471289	0.062335
C	4.114441	-0.002452	0.227248
C	-3.860762	3.283269	-1.057816
C	0.547914	-3.067502	0.732253
C	1.784362	-3.273803	-0.113819
H	1.054659	1.521544	0.956395
H	2.304195	2.101433	-0.131670
H	-2.849210	0.710242	-1.140880
H	-1.499496	1.849149	-1.084769
H	3.263339	1.057377	1.891978
H	2.461729	-0.452007	1.540305
H	-4.003460	2.004900	0.670555
H	-2.662162	3.130349	0.727258
H	3.813578	-0.663057	-0.586159
H	4.852241	-0.532122	0.829824
H	4.612267	0.861287	-0.216795
H	-3.105116	3.787228	-1.661715
H	-4.527120	4.047099	-0.658170
H	-4.446942	2.649142	-1.723877
H	-0.308111	-3.582761	0.292908
H	0.696900	-3.462242	1.736657
H	2.646908	-2.751034	0.298774
H	2.022304	-4.337643	-0.147436
H	1.633748	-2.936666	-1.138726

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	1.829093
S1	P3	2.088117
S2	C7	1.829515
S2	P3	2.078913
P3	O5	1.475423
P3	O4	1.605460
O4	C12	1.436844
C6	C8	1.519968
C6	H14	1.091340
C6	H15	1.091970
C7	H17	1.091496
C7	H16	1.089764
C7	C9	1.520580
C8	C10	1.520142
C8	H18	1.094207
C8	H19	1.090417
C9	H21	1.092414
C9	H20	1.092389
C9	C11	1.522541
C10	H24	1.091352
C10	H23	1.089953
C10	H22	1.090206
C11	H26	1.089581
C11	H25	1.090720
C11	H27	1.090578
C12	H29	1.089424
C12	H28	1.091464
C12	C13	1.512350
C13	H30	1.089727
C13	H31	1.090643
C13	H32	1.089394

Total SCF energy

	Value	Units
Total Energy	-1604.67082258	Eh
Nuclear Repulsion	1286.46742655	Eh
Electronic Energy	-2891.13824913	Eh
One Electron Energy	-4766.35197642	Eh
Two Electron Energy	1875.21372730	Eh
Potential Energy	-3205.02467769	Eh
Kinetic Energy	1600.35385511	Eh
Virial Ratio	2.00269751
Dispersion correction	-0.014162176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.69120	-6.07090	0.62030
y	6.64078	-6.04369	0.59709
z	1.67711	-0.90371	0.77340
μ [Debye]			2.94172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67082258	Eh
Final Single Point Energy	-1604.68498475
Nuclear Repulsion	1286.46742655	Eh
Dispersion correction	-0.014162176	Eh

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