Ethoprophos_CONF1110_octanol

Title:	Ethoprophos_CONF1110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383946
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_CONF1110_octanol
S	1.802695	-0.259903	1.165865
S	-1.231792	0.886307	1.239312
P	0.012711	-0.321418	0.109038
O	-0.542102	-1.786275	0.439470
O	0.122070	0.019028	-1.334655
C	2.744714	0.979104	0.197783
C	-2.784734	0.792446	0.262818
C	3.524890	0.362188	-0.947472
C	-2.895179	1.867151	-0.801792
C	4.335815	1.413490	-1.690171
C	-4.223031	1.768548	-1.538797
C	-0.049656	-2.928324	-0.298035
C	-0.958181	-3.262462	-1.454122
H	3.416205	1.438539	0.925225
H	2.065339	1.761406	-0.142616
H	-3.577242	0.896614	1.006186
H	-2.881239	-0.209969	-0.157212
H	4.189412	-0.411475	-0.556030
H	2.837133	-0.132348	-1.635220
H	-2.800417	2.850721	-0.336276
H	-2.068734	1.772510	-1.508134
H	3.692559	2.180414	-2.125429
H	4.905184	0.961527	-2.503124
H	5.046788	1.912167	-1.028848
H	-5.068383	1.872625	-0.856042
H	-4.326444	0.809584	-2.049749
H	-4.309984	2.553212	-2.291169
H	-0.016169	-3.744610	0.422714
H	0.974557	-2.753827	-0.638699
H	-1.977676	-3.453631	-1.117614
H	-0.979073	-2.463758	-2.195093
H	-0.595355	-4.165904	-1.945936

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	2.079594
S1	C6	1.832954
S2	C7	1.836839
S2	P3	2.070002
P3	O5	1.487317
P3	O4	1.600878
O4	C12	1.445923
C6	C8	1.516862
C6	H14	1.091399
C6	H15	1.090605
C7	H17	1.091134
C7	C9	1.516767
C7	H16	1.091566
C8	C10	1.521327
C8	H18	1.092415
C8	H19	1.091134
C9	H20	1.092289
C9	C11	1.521871
C9	H21	1.091278
C10	H24	1.091563
C10	H23	1.090571
C10	H22	1.091513
C11	H25	1.091607
C11	H27	1.090560
C11	H26	1.091503
C12	H28	1.089460
C12	H29	1.093395
C12	C13	1.507847
C13	H30	1.090483
C13	H32	1.090748
C13	H31	1.089680

Solvation input


CPCM Dielectric	-0.01890960Eh
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	-1604.69230561	Eh
Nuclear Repulsion	1267.65443943	Eh
Electronic Energy	-2872.34674504	Eh
One Electron Energy	-4729.60509150	Eh
Two Electron Energy	1857.25834646	Eh
Potential Energy	-3204.99604307	Eh
Kinetic Energy	1600.30373747	Eh
Virial Ratio	2.00274233
Dispersion correction	-0.012871683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89252	1.81010	-0.08241
y	2.13016	-2.53223	-0.40208
z	-15.80043	15.77664	-0.02378
μ [Debye]			1.04499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69230561	Eh
Final Single Point Energy	-1604.70517729
CPCM Dielectric	-0.0189096	Eh
Nuclear Repulsion	1267.65443943	Eh
Dispersion correction	-0.012871683	Eh

Report data

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