Ethoprophos_CONF794_water

Title:	Ethoprophos_CONF794_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383815
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
Ethoprophos_CONF794_water
S	2.018925	-0.781932	0.655780
S	-0.789068	0.782410	1.300861
P	0.054222	-0.600373	0.014502
O	-0.599033	-1.972030	0.517900
O	-0.099857	-0.308227	-1.436994
C	2.862775	0.401362	-0.457516
C	-2.445717	0.968336	0.531441
C	2.629634	1.859575	-0.111716
C	-2.494654	2.072601	-0.507585
C	3.453264	2.767824	-1.012586
C	-3.898119	2.230209	-1.073423
C	-0.533157	-3.155358	-0.312061
C	-1.789701	-3.303157	-1.132890
H	2.575883	0.175021	-1.483850
H	3.918594	0.144249	-0.354218
H	-3.114768	1.185802	1.365242
H	-2.758204	0.007124	0.119501
H	1.569995	2.102862	-0.215416
H	2.890776	2.031963	0.934182
H	-2.169721	3.011009	-0.053556
H	-1.792432	1.852161	-1.312700
H	4.520638	2.563988	-0.913950
H	3.291670	3.815760	-0.759739
H	3.184998	2.635993	-2.061864
H	-4.237312	1.314101	-1.559285
H	-3.928829	3.027725	-1.815949
H	-4.617995	2.478898	-0.292281
H	-0.416586	-3.987930	0.380049
H	0.354754	-3.131832	-0.948084
H	-1.745332	-4.238061	-1.691961
H	-2.676171	-3.334796	-0.499262
H	-1.900935	-2.489625	-1.849361

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	1.830764
S1	P3	2.074671
S2	C7	1.836045
S2	P3	2.068320
P3	O5	1.488600
P3	O4	1.600498
O4	C12	1.446873
C6	C8	1.516680
C6	H15	1.091573
C6	H14	1.089449
C7	H16	1.090938
C7	H17	1.091454
C7	C9	1.517027
C8	H19	1.091703
C8	H18	1.092143
C8	C10	1.521463
C9	C11	1.521423
C9	H20	1.091940
C9	H21	1.090834
C10	H23	1.090052
C10	H22	1.091130
C10	H24	1.091023
C11	H27	1.090986
C11	H26	1.090101
C11	H25	1.091040
C12	H28	1.088936
C12	H29	1.092458
C12	C13	1.508147
C13	H30	1.090218
C13	H32	1.089742
C13	H31	1.090098

Solvation input


CPCM Dielectric	-0.02302391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.68236592	Eh
Nuclear Repulsion	1278.30492429	Eh
Electronic Energy	-2882.98729021	Eh
One Electron Energy	-4751.04467781	Eh
Two Electron Energy	1868.05738761	Eh
Potential Energy	-3205.01481763	Eh
Kinetic Energy	1600.33245171	Eh
Virial Ratio	2.00271813
Dispersion correction	-0.013302794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.44489	6.25952	-0.18537
y	9.07861	-9.21693	-0.13832
z	-11.34236	11.43732	0.09496
μ [Debye]			0.63551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68236592	Eh
Final Single Point Energy	-1604.69566871
CPCM Dielectric	-0.02302391	Eh
Nuclear Repulsion	1278.30492429	Eh
Dispersion correction	-0.013302794	Eh

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