Ethoprophos_CONF818_gas

Title:	Ethoprophos_CONF818_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383984
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_CONF818_gas
S	1.256569	1.200584	0.595598
S	-1.704665	-0.140724	0.683024
P	0.158645	-0.370460	-0.210396
O	0.713871	-1.671489	0.548233
O	0.173902	-0.423783	-1.689180
C	2.509986	1.413921	-0.722214
C	-2.304415	1.267032	-0.320229
C	3.558183	0.316064	-0.789302
C	-3.738836	1.588947	0.068078
C	4.351144	0.135000	0.494122
C	-4.271397	2.770843	-0.730769
C	0.624816	-2.968054	-0.062706
C	-0.773551	-3.542821	-0.019471
H	2.971064	2.376211	-0.490009
H	1.985553	1.518681	-1.670793
H	-2.236395	0.996052	-1.373461
H	-1.651759	2.123460	-0.143448
H	3.082907	-0.622716	-1.079754
H	4.235411	0.571302	-1.609528
H	-4.367802	0.712152	-0.100633
H	-3.791228	1.810422	1.136417
H	5.127234	-0.619892	0.368759
H	3.709100	-0.180736	1.316073
H	4.841073	1.063891	0.792429
H	-4.240490	2.572971	-1.802988
H	-3.687100	3.672494	-0.543953
H	-5.305695	2.987760	-0.465500
H	1.313848	-3.590449	0.506666
H	0.989436	-2.919033	-1.090678
H	-0.753861	-4.567375	-0.392988
H	-1.165162	-3.562553	0.997249
H	-1.464405	-2.975640	-0.642149

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	1.831173
S1	P3	2.079241
S2	C7	1.829752
S2	P3	2.079159
P3	O5	1.479824
P3	O4	1.605139
O4	C12	1.436056
C6	H14	1.092023
C6	C8	1.519377
C6	H15	1.088948
C7	C9	1.520518
C7	H17	1.091183
C7	H16	1.089658
C8	C10	1.519457
C8	H19	1.093872
C8	H18	1.091585
C9	H21	1.092311
C9	C11	1.522713
C9	H20	1.092168
C10	H24	1.091722
C10	H22	1.089905
C10	H23	1.089731
C11	H27	1.089584
C11	H25	1.090762
C11	H26	1.090540
C12	H29	1.091823
C12	H28	1.089186
C12	C13	1.512500
C13	H31	1.089710
C13	H30	1.090694
C13	H32	1.089358

Total SCF energy

	Value	Units
Total Energy	-1604.67178159	Eh
Nuclear Repulsion	1277.67841204	Eh
Electronic Energy	-2882.35019363	Eh
One Electron Energy	-4749.02653142	Eh
Two Electron Energy	1866.67633779	Eh
Potential Energy	-3205.02771377	Eh
Kinetic Energy	1600.35593219	Eh
Virial Ratio	2.00269681
Dispersion correction	-0.013066988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.76448	0.77561	0.01114
y	1.40240	-1.39742	0.00498
z	-4.71008	4.70969	-0.00040
μ [Debye]			0.03102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67178159	Eh
Final Single Point Energy	-1604.68484858
Nuclear Repulsion	1277.67841204	Eh
Dispersion correction	-0.013066988	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License