Ethoprophos_CONF729_octanol

Title:	Ethoprophos_CONF729_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383902
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_CONF729_octanol
S	1.593684	-0.830275	0.957349
S	-1.116881	0.919754	0.587775
P	-0.057356	-0.626832	-0.293762
O	-0.943650	-1.916104	0.048586
O	0.268216	-0.440909	-1.732703
C	2.813364	0.225623	0.086687
C	-2.457573	1.147165	-0.649844
C	2.572466	1.716437	0.232170
C	-3.038297	2.545989	-0.523368
C	3.675150	2.517058	-0.445610
C	-3.704053	2.826372	0.814113
C	-0.900767	-3.101493	-0.777373
C	0.374593	-3.892502	-0.619081
H	2.848170	-0.081481	-0.958382
H	3.766743	-0.058848	0.536440
H	-3.220244	0.386600	-0.482850
H	-2.035204	1.002782	-1.643581
H	1.607573	1.982739	-0.204625
H	2.518101	1.974429	1.292548
H	-2.257329	3.284036	-0.722257
H	-3.774075	2.651994	-1.325327
H	4.655098	2.294857	-0.017760
H	3.501891	3.587665	-0.330228
H	3.722841	2.305482	-1.515859
H	-4.164735	3.814863	0.815675
H	-2.993833	2.803690	1.643534
H	-4.486721	2.095961	1.028425
H	-1.064169	-2.825751	-1.820525
H	-1.758778	-3.688780	-0.453503
H	1.243430	-3.362820	-1.010561
H	0.563701	-4.151700	0.422857
H	0.277346	-4.822762	-1.180793

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	1.833192
S1	P3	2.081490
S2	C7	1.838715
S2	P3	2.071625
P3	O5	1.486982
P3	O4	1.601543
O4	C12	1.445405
C6	C8	1.517143
C6	H15	1.091848
C6	H14	1.089814
C7	C9	1.519850
C7	H17	1.089383
C7	H16	1.089960
C8	H18	1.092120
C8	H19	1.092665
C8	C10	1.521937
C9	C11	1.520099
C9	H20	1.092786
C9	H21	1.093501
C10	H24	1.092004
C10	H23	1.090656
C10	H22	1.092120
C11	H25	1.090571
C11	H26	1.092184
C11	H27	1.091787
C12	H29	1.089027
C12	H28	1.091284
C12	C13	1.509071
C13	H31	1.090220
C13	H30	1.090274
C13	H32	1.091037

Solvation input


CPCM Dielectric	-0.01882533Eh
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	-1604.68997665	Eh
Nuclear Repulsion	1273.81018262	Eh
Electronic Energy	-2878.50015928	Eh
One Electron Energy	-4741.97028595	Eh
Two Electron Energy	1863.47012667	Eh
Potential Energy	-3204.99366973	Eh
Kinetic Energy	1600.30369308	Eh
Virial Ratio	2.00274091
Dispersion correction	-0.012803551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51531	0.16780	-0.34750
y	8.94708	-9.01909	-0.07201
z	-4.31500	4.30681	-0.00819
μ [Debye]			0.90229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.68997665	Eh
Final Single Point Energy	-1604.70278021
CPCM Dielectric	-0.01882533	Eh
Nuclear Repulsion	1273.81018262	Eh
Dispersion correction	-0.012803551	Eh

Report data

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