Ethoprophos_CONF1084_octanol

Title:	Ethoprophos_CONF1084_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383949
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_CONF1084_octanol
S	1.253754	0.391219	1.331380
S	-1.955961	-0.076177	1.059874
P	-0.158692	-0.538977	0.130623
O	-0.003048	-2.089648	0.495178
O	-0.064890	-0.209968	-1.316406
C	2.734733	0.238673	0.256538
C	-2.157992	1.664061	0.513071
C	2.893565	1.384671	-0.725436
C	-2.866601	1.805912	-0.821122
C	4.125862	1.188551	-1.596551
C	-2.992443	3.270046	-1.216600
C	-0.389646	-3.115224	-0.447695
C	0.769014	-3.505934	-1.330246
H	2.707504	-0.729163	-0.247112
H	3.573927	0.202708	0.953646
H	-1.177441	2.144094	0.504181
H	-2.730144	2.138271	1.312191
H	2.005556	1.458669	-1.353986
H	2.970642	2.324967	-0.175048
H	-2.317323	1.261595	-1.590348
H	-3.857058	1.349998	-0.757607
H	5.036299	1.123205	-0.997998
H	4.247610	2.020745	-2.290763
H	4.051863	0.274668	-2.188745
H	-3.508498	3.371813	-2.171868
H	-2.012654	3.739538	-1.321160
H	-3.556461	3.840037	-0.475971
H	-1.247690	-2.791854	-1.041267
H	-0.714911	-3.955404	0.164660
H	1.631920	-3.814386	-0.739255
H	0.475673	-4.350282	-1.955616
H	1.069441	-2.692397	-1.989731

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	1.836261
S1	P3	2.074147
S2	C7	1.835276
S2	P3	2.075540
P3	O4	1.600533
P3	O5	1.486923
O4	C12	1.445778
C6	H15	1.091558
C6	H14	1.091380
C6	C8	1.517502
C7	C9	1.517340
C7	H17	1.091250
C7	H16	1.091783
C8	H19	1.092257
C8	C10	1.521795
C8	H18	1.090464
C9	C11	1.521817
C9	H21	1.092198
C9	H20	1.090732
C10	H24	1.091491
C10	H22	1.091527
C10	H23	1.090550
C11	H26	1.091486
C11	H25	1.090507
C11	H27	1.091576
C12	H29	1.089348
C12	H28	1.092307
C12	C13	1.507993
C13	H30	1.090422
C13	H32	1.089504
C13	H31	1.090899

Solvation input


CPCM Dielectric	-0.01853782Eh
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	-1604.69204258	Eh
Nuclear Repulsion	1275.29181590	Eh
Electronic Energy	-2879.98385848	Eh
One Electron Energy	-4744.86196370	Eh
Two Electron Energy	1864.87810522	Eh
Potential Energy	-3204.99642474	Eh
Kinetic Energy	1600.30438216	Eh
Virial Ratio	2.00274177
Dispersion correction	-0.013167946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14671	-5.85399	0.29272
y	7.01220	-7.07119	-0.05900
z	-14.61380	14.62003	0.00622
μ [Debye]			0.75915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69204258	Eh
Final Single Point Energy	-1604.70521053
CPCM Dielectric	-0.01853782	Eh
Nuclear Repulsion	1275.2918159	Eh
Dispersion correction	-0.013167946	Eh

Report data

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