Ethoprophos_CONF896_gas

Title:	Ethoprophos_CONF896_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383972
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_CONF896_gas
S	1.960788	-0.588026	0.566984
S	-1.077928	0.529223	1.205813
P	-0.016478	-0.712308	-0.078097
O	-0.426510	-2.169780	0.450161
O	-0.218276	-0.446369	-1.520904
C	2.577547	0.706714	-0.574328
C	-2.533852	0.918266	0.157126
C	2.020927	2.100329	-0.334710
C	-2.307783	2.083454	-0.791675
C	2.262344	2.642162	1.063859
C	-1.983178	3.391991	-0.089369
C	0.027367	-3.331733	-0.264035
C	-0.976997	-3.768437	-1.305156
H	2.381657	0.374416	-1.592271
H	3.658387	0.690485	-0.420997
H	-3.325426	1.143377	0.874444
H	-2.833727	0.019660	-0.380079
H	2.489477	2.757916	-1.072989
H	0.953547	2.111695	-0.562600
H	-1.521736	1.818830	-1.499191
H	-3.221976	2.201928	-1.381236
H	3.325521	2.653434	1.309852
H	1.751523	2.042685	1.816318
H	1.893193	3.663849	1.150693
H	-1.064228	3.315914	0.492937
H	-2.782380	3.688434	0.592421
H	-1.849846	4.198423	-0.810133
H	0.166779	-4.102094	0.494216
H	1.004537	-3.145133	-0.719124
H	-1.090905	-3.016457	-2.083597
H	-0.638581	-4.692821	-1.773639
H	-1.951557	-3.958864	-0.857295

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	1.832849
S1	P3	2.083544
S2	C7	1.835978
S2	P3	2.077619
P3	O5	1.480925
P3	O4	1.603561
O4	C12	1.437433
C6	C8	1.519673
C6	H14	1.088578
C6	H15	1.091782
C7	H16	1.091700
C7	H17	1.089039
C7	C9	1.519537
C8	C10	1.519164
C8	H18	1.094082
C8	H19	1.091496
C9	C11	1.520155
C9	H21	1.094243
C9	H20	1.090172
C10	H24	1.089797
C10	H22	1.091323
C10	H23	1.089268
C11	H25	1.090567
C11	H26	1.091531
C11	H27	1.089776
C12	H28	1.089879
C12	H29	1.093977
C12	C13	1.511089
C13	H31	1.090178
C13	H30	1.088310
C13	H32	1.089316

Total SCF energy

	Value	Units
Total Energy	-1604.67167213	Eh
Nuclear Repulsion	1311.07238030	Eh
Electronic Energy	-2915.74405243	Eh
One Electron Energy	-4815.85457978	Eh
Two Electron Energy	1900.11052735	Eh
Potential Energy	-3205.02786361	Eh
Kinetic Energy	1600.35619148	Eh
Virial Ratio	2.00269658
Dispersion correction	-0.014990954	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77892	2.77720	-0.00172
y	11.42701	-11.40257	0.02444
z	-6.38040	6.24257	-0.13783
μ [Debye]			0.35582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.67167213	Eh
Final Single Point Energy	-1604.68666309
Nuclear Repulsion	1311.0723803	Eh
Dispersion correction	-0.014990954	Eh

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