Ethoprophos_CONF1051_octanol

Title:	Ethoprophos_CONF1051_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383956
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_CONF1051_octanol
S	2.065252	-0.690182	0.443744
S	-0.734542	0.993225	0.766136
P	0.139879	-0.538114	-0.320585
O	-0.598779	-1.822833	0.281494
O	0.073396	-0.385488	-1.797294
C	2.991498	0.319633	-0.775502
C	-2.386051	1.018132	-0.036909
C	2.748786	1.814050	-0.675282
C	-3.116018	2.299587	0.330534
C	3.130239	2.414278	0.666297
C	-4.504678	2.319275	-0.291586
C	-0.422510	-3.126784	-0.317454
C	-1.753112	-3.833252	-0.330654
H	2.768065	-0.060151	-1.771242
H	4.036462	0.081230	-0.566927
H	-2.944956	0.142434	0.292978
H	-2.247929	0.956093	-1.116388
H	3.340267	2.280747	-1.468283
H	1.705250	2.037939	-0.908276
H	-3.197877	2.387714	1.416603
H	-2.540521	3.160670	-0.016010
H	4.180513	2.227602	0.899162
H	2.532387	2.002446	1.480559
H	2.979428	3.494089	0.665214
H	-5.115001	1.490255	0.070311
H	-4.454568	2.245249	-1.379269
H	-5.027219	3.244830	-0.048181
H	0.309346	-3.673698	0.279055
H	-0.027510	-3.034402	-1.331037
H	-2.480089	-3.301391	-0.944929
H	-1.626247	-4.832091	-0.749412
H	-2.159190	-3.943017	0.675412

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	1.834181
S1	P3	2.077110
S2	C7	1.836568
S2	P3	2.071370
P3	O5	1.486063
P3	O4	1.599568
O4	C12	1.445717
C6	C8	1.517312
C6	H15	1.091920
C6	H14	1.088878
C7	C9	1.519866
C7	H17	1.090047
C7	H16	1.089976
C8	H18	1.093849
C8	H19	1.092419
C8	C10	1.518425
C9	H21	1.092133
C9	H20	1.092709
C9	C11	1.521774
C10	H24	1.090292
C10	H22	1.091856
C10	H23	1.090897
C11	H26	1.091350
C11	H27	1.090389
C11	H25	1.091209
C12	H28	1.091124
C12	H29	1.091746
C12	C13	1.506577
C13	H31	1.090473
C13	H30	1.090278
C13	H32	1.090466

Solvation input


CPCM Dielectric	-0.01905002Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1604.69183042	Eh
Nuclear Repulsion	1269.97919322	Eh
Electronic Energy	-2874.67102364	Eh
One Electron Energy	-4734.21656270	Eh
Two Electron Energy	1859.54553906	Eh
Potential Energy	-3205.01015387	Eh
Kinetic Energy	1600.31832345	Eh
Virial Ratio	2.00273290
Dispersion correction	-0.012709323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74042	8.51896	-0.22146
y	6.68084	-6.89622	-0.21538
z	-2.81719	3.02875	0.21156
μ [Debye]			0.95170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69183042	Eh
Final Single Point Energy	-1604.70453975
CPCM Dielectric	-0.01905002	Eh
Nuclear Repulsion	1269.97919322	Eh
Dispersion correction	-0.012709323	Eh

Report data

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