Ethoprophos_CONF1046_water

Title:	Ethoprophos_CONF1046_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383878
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_CONF1046_water
S	1.947940	-0.748083	0.884145
S	-0.873536	0.935988	0.836352
P	0.133945	-0.597645	-0.115089
O	-0.655187	-1.895614	0.388100
O	0.256641	-0.449237	-1.591305
C	3.013060	0.309378	-0.167236
C	-2.378576	1.014483	-0.214727
C	2.738416	1.795793	-0.038514
C	-3.200107	2.229163	0.183868
C	3.711861	2.604127	-0.883125
C	-4.465909	2.317127	-0.655436
C	-0.413607	-3.178921	-0.237231
C	-1.437236	-3.453406	-1.309469
H	2.927413	-0.033500	-1.197722
H	4.023652	0.071935	0.169725
H	-2.948372	0.095752	-0.077789
H	-2.070417	1.084481	-1.257284
H	1.715903	2.015372	-0.351939
H	2.815632	2.091127	1.009778
H	-3.462981	2.171635	1.242362
H	-2.604114	3.134646	0.052055
H	4.744943	2.428649	-0.579564
H	3.515518	3.671926	-0.785844
H	3.627521	2.348281	-1.940328
H	-4.232127	2.389097	-1.718670
H	-5.049897	3.196870	-0.385341
H	-5.099329	1.441004	-0.511298
H	-0.480979	-3.909225	0.567592
H	0.601902	-3.227021	-0.637478
H	-1.281394	-4.457476	-1.704494
H	-2.450738	-3.405232	-0.911443
H	-1.353539	-2.750577	-2.137573

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	1.832514
S1	P3	2.076458
S2	C7	1.837410
S2	P3	2.066951
P3	O5	1.488722
P3	O4	1.600204
O4	C12	1.447852
C6	C8	1.517046
C6	H15	1.091429
C6	H14	1.089404
C7	H17	1.089397
C7	H16	1.089718
C7	C9	1.519618
C8	H19	1.091834
C8	H18	1.091780
C8	C10	1.521304
C9	H21	1.092008
C9	H20	1.092164
C9	C11	1.521323
C10	H22	1.090963
C10	H24	1.090985
C10	H23	1.090050
C11	H26	1.089927
C11	H25	1.091009
C11	H27	1.090682
C12	H28	1.088863
C12	H29	1.092598
C12	C13	1.507598
C13	H32	1.089371
C13	H31	1.089923
C13	H30	1.090178

Solvation input


CPCM Dielectric	-0.02344050Eh
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	-1604.68226552	Eh
Nuclear Repulsion	1263.74988383	Eh
Electronic Energy	-2868.43214935	Eh
One Electron Energy	-4721.88282143	Eh
Two Electron Energy	1853.45067208	Eh
Potential Energy	-3205.01118331	Eh
Kinetic Energy	1600.32891779	Eh
Virial Ratio	2.00272028
Dispersion correction	-0.012496147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49469	6.23931	-0.25538
y	8.18738	-8.31335	-0.12597
z	-9.11906	9.32230	0.20324
μ [Debye]			0.88926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68226552	Eh
Final Single Point Energy	-1604.69476167
CPCM Dielectric	-0.0234405	Eh
Nuclear Repulsion	1263.74988383	Eh
Dispersion correction	-0.012496147	Eh

Report data

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