Ethoprophos_CONF94_water

Title:	Ethoprophos_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383801
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_CONF94_water
S	0.779081	0.279151	1.137516
S	-2.227514	-0.479511	0.120883
P	-0.266284	-0.356421	-0.546576
O	0.058039	-1.891832	-0.835794
O	0.004767	0.467228	-1.754260
C	2.241832	1.060066	0.361551
C	-2.606136	1.267108	0.519000
C	3.221448	0.080705	-0.256389
C	-3.009529	2.091084	-0.689239
C	4.445309	0.807505	-0.793597
C	-3.378939	3.507871	-0.276844
C	0.106602	-2.916579	0.180487
C	1.520688	-3.399302	0.372073
H	2.707803	1.604303	1.185165
H	1.895409	1.800853	-0.357953
H	-1.751287	1.699915	1.040930
H	-3.422276	1.205575	1.240622
H	3.521502	-0.655081	0.492112
H	2.739733	-0.472796	-1.065377
H	-2.191537	2.116077	-1.410527
H	-3.856351	1.615209	-1.187556
H	4.969614	1.341745	0.000152
H	4.171201	1.534306	-1.559628
H	5.148979	0.105063	-1.240412
H	-3.680230	4.098305	-1.142063
H	-2.537357	4.017774	0.194226
H	-4.208530	3.512201	0.431891
H	-0.540476	-3.719782	-0.169229
H	-0.308360	-2.550675	1.122374
H	1.517297	-4.233605	1.073892
H	1.953684	-3.752012	-0.563653
H	2.161051	-2.619085	0.782436

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	1.830735
S1	P3	2.081563
S2	C7	1.830991
S2	P3	2.075350
P3	O5	1.486730
P3	O4	1.595719
O4	C12	1.444054
C6	H14	1.091633
C6	H15	1.089248
C6	C8	1.516788
C7	H17	1.091150
C7	H16	1.091100
C7	C9	1.517071
C8	H19	1.092188
C8	H18	1.091635
C8	C10	1.521403
C9	H21	1.091735
C9	C11	1.521124
C9	H20	1.090868
C10	H24	1.090055
C10	H22	1.091030
C10	H23	1.090953
C11	H26	1.090948
C11	H27	1.091121
C11	H25	1.089951
C12	C13	1.506441
C12	H29	1.092351
C12	H28	1.089103
C13	H32	1.089588
C13	H30	1.090240
C13	H31	1.089712

Solvation input


CPCM Dielectric	-0.02699138Eh
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	-1604.68227319	Eh
Nuclear Repulsion	1283.02735923	Eh
Electronic Energy	-2887.70963242	Eh
One Electron Energy	-4760.16592361	Eh
Two Electron Energy	1872.45629119	Eh
Potential Energy	-3205.01232050	Eh
Kinetic Energy	1600.33004731	Eh
Virial Ratio	2.00271958
Dispersion correction	-0.013593688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.09052	-8.74268	0.34784
y	6.78775	-7.01670	-0.22895
z	1.17631	0.79216	1.96846
μ [Debye]			5.11417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68227319	Eh
Final Single Point Energy	-1604.69586688
CPCM Dielectric	-0.02699138	Eh
Nuclear Repulsion	1283.02735923	Eh
Dispersion correction	-0.013593688	Eh

Report data

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