Ethoprophos_CONF1120_octanol

Title:	Ethoprophos_CONF1120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383944
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_CONF1120_octanol
S	1.814228	-0.380517	0.445037
S	-1.085481	1.076398	0.585301
P	-0.118988	-0.531827	-0.292206
O	-0.675336	-1.808802	0.496868
O	-0.249130	-0.593474	-1.771664
C	2.404927	1.049525	-0.549892
C	-2.661395	1.075904	-0.355946
C	3.923715	1.079698	-0.562906
C	-3.415054	2.363815	-0.069394
C	4.556333	1.272746	0.805290
C	-4.745280	2.383952	-0.807050
C	-0.754178	-3.106977	-0.132999
C	0.595116	-3.762879	-0.291618
H	2.000199	1.963846	-0.116660
H	2.020105	0.945417	-1.563417
H	-3.246494	0.206923	-0.057556
H	-2.431804	0.993589	-1.416828
H	4.303856	0.170534	-1.033385
H	4.210775	1.907753	-1.216136
H	-3.588271	2.466281	1.004103
H	-2.807919	3.218511	-0.374885
H	4.351424	0.437769	1.477738
H	4.190772	2.181732	1.285822
H	5.639952	1.356737	0.720992
H	-5.391160	1.565300	-0.486683
H	-4.604652	2.293777	-1.885259
H	-5.278021	3.316688	-0.620893
H	-1.264164	-3.019140	-1.093332
H	-1.392205	-3.692778	0.527009
H	1.230324	-3.233532	-1.001526
H	1.120822	-3.837906	0.659977
H	0.451693	-4.774695	-0.672602

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	P3	2.074547
S1	C6	1.839519
S2	P3	2.071356
S2	C7	1.835606
P3	O5	1.486450
P3	O4	1.600883
O4	C12	1.445063
C6	H15	1.089109
C6	H14	1.089714
C6	C8	1.519143
C7	H17	1.088558
C7	H16	1.089268
C7	C9	1.519483
C8	H19	1.093064
C8	C10	1.519682
C8	H18	1.091988
C9	H21	1.091990
C9	H20	1.092199
C9	C11	1.521198
C10	H24	1.090133
C10	H23	1.091238
C10	H22	1.091495
C11	H25	1.090865
C11	H26	1.091074
C11	H27	1.090167
C12	H29	1.088968
C12	H28	1.090890
C12	C13	1.508629
C13	H31	1.089738
C13	H30	1.089801
C13	H32	1.090638

Solvation input


CPCM Dielectric	-0.01951252Eh
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	-1604.69057659	Eh
Nuclear Repulsion	1253.93500605	Eh
Electronic Energy	-2858.62558264	Eh
One Electron Energy	-4702.10485076	Eh
Two Electron Energy	1843.47926812	Eh
Potential Energy	-3205.01434779	Eh
Kinetic Energy	1600.32377120	Eh
Virial Ratio	2.00272870
Dispersion correction	-0.011888291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.60981	0.38916	-0.22065
y	4.59614	-4.46494	0.13120
z	-3.48061	3.68424	0.20362
μ [Debye]			0.83286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69057659	Eh
Final Single Point Energy	-1604.70246488
CPCM Dielectric	-0.01951252	Eh
Nuclear Repulsion	1253.93500605	Eh
Dispersion correction	-0.011888291	Eh

Report data

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