Ethoprophos_CONF1094_water

Title:	Ethoprophos_CONF1094_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383870
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_CONF1094_water
S	1.323829	0.474131	1.284746
S	-1.887490	-0.018639	1.111364
P	-0.115323	-0.472120	0.137193
O	0.078286	-2.016915	0.505276
O	-0.078275	-0.152459	-1.317835
C	2.807706	0.189403	0.239844
C	-2.217753	1.657012	0.437928
C	3.033457	1.270778	-0.800071
C	-3.040349	1.637468	-0.836231
C	4.291694	0.988759	-1.607806
C	-3.339244	3.052072	-1.310846
C	-0.419751	-3.051683	-0.378490
C	0.659082	-3.509778	-1.326594
H	2.737597	-0.802416	-0.210376
H	3.635154	0.153471	0.950076
H	-1.270119	2.181071	0.302515
H	-2.750530	2.172415	1.238217
H	2.171129	1.330633	-1.464988
H	3.117777	2.239687	-0.303274
H	-2.505347	1.088866	-1.612569
H	-3.974442	1.101281	-0.656143
H	5.174053	0.939974	-0.967561
H	4.463285	1.771010	-2.347525
H	4.215563	0.040004	-2.141918
H	-3.894644	3.615253	-0.558872
H	-3.938842	3.037932	-2.221256
H	-2.422098	3.602309	-1.527814
H	-1.302797	-2.704507	-0.919104
H	-0.735976	-3.860973	0.277827
H	0.960652	-2.715510	-2.008976
H	1.539307	-3.859352	-0.786745
H	0.283107	-4.340824	-1.924310

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	1.837058
S1	P3	2.069644
S2	P3	2.072494
S2	C7	1.835864
P3	O4	1.599800
P3	O5	1.490189
O4	C12	1.449078
C6	C8	1.517155
C6	H14	1.091475
C6	H15	1.091050
C7	C9	1.516749
C7	H16	1.091322
C7	H17	1.090850
C8	H19	1.092109
C8	C10	1.521555
C8	H18	1.090553
C9	C11	1.521743
C9	H21	1.091997
C9	H20	1.090822
C10	H22	1.091261
C10	H23	1.090204
C10	H24	1.091425
C11	H25	1.091378
C11	H27	1.091326
C11	H26	1.090213
C12	H29	1.088899
C12	H28	1.092046
C12	C13	1.507525
C13	H31	1.090154
C13	H30	1.089702
C13	H32	1.090532

Solvation input


CPCM Dielectric	-0.02340800Eh
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	-1604.68238504	Eh
Nuclear Repulsion	1271.70198709	Eh
Electronic Energy	-2876.38437213	Eh
One Electron Energy	-4737.84635957	Eh
Two Electron Energy	1861.46198744	Eh
Potential Energy	-3204.99259879	Eh
Kinetic Energy	1600.31021376	Eh
Virial Ratio	2.00273208
Dispersion correction	-0.013036569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91775	-4.69730	0.22045
y	5.25822	-5.41697	-0.15875
z	-14.92709	15.00937	0.08227
μ [Debye]			0.72149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68238504	Eh
Final Single Point Energy	-1604.6954216
CPCM Dielectric	-0.023408	Eh
Nuclear Repulsion	1271.70198709	Eh
Dispersion correction	-0.013036569	Eh

Report data

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