Ethoprophos_CONF462_octanol

Title:	Ethoprophos_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383918
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_CONF462_octanol
S	1.726127	-0.767819	0.983596
S	-0.944565	1.063674	1.334993
P	-0.098376	-0.361429	0.080549
O	-0.913332	-1.706619	0.380917
O	-0.053032	0.054720	-1.345571
C	2.643881	0.759484	0.548416
C	-2.077272	1.903781	0.166975
C	3.290958	0.707914	-0.823963
C	-3.273127	1.071049	-0.256525
C	4.070735	1.983564	-1.108319
C	-4.189569	1.860546	-1.179230
C	-1.123237	-2.697653	-0.652264
C	0.115641	-3.505217	-0.951392
H	3.396069	0.860498	1.332453
H	1.968372	1.611366	0.649860
H	-1.496237	2.246628	-0.688899
H	-2.399839	2.792898	0.712551
H	3.957031	-0.155639	-0.879571
H	2.526330	0.565870	-1.588166
H	-2.938639	0.166961	-0.769492
H	-3.821949	0.745093	0.629402
H	4.531488	1.944509	-2.096088
H	4.868113	2.138646	-0.379160
H	3.423021	2.861917	-1.083386
H	-3.671674	2.159420	-2.092465
H	-4.560776	2.766245	-0.695960
H	-5.054740	1.264810	-1.472067
H	-1.501446	-2.214096	-1.554585
H	-1.915264	-3.334962	-0.262790
H	-0.142325	-4.291900	-1.661789
H	0.903040	-2.901727	-1.404000
H	0.512104	-3.983220	-0.055263

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	2.075923
S1	C6	1.834205
S2	P3	2.078601
S2	C7	1.831139
P3	O5	1.486289
P3	O4	1.601222
O4	C12	1.446952
C6	C8	1.518154
C6	H14	1.091194
C6	H15	1.091928
C7	C9	1.517519
C7	H16	1.089801
C7	H17	1.091894
C8	C10	1.521905
C8	H18	1.092002
C8	H19	1.090339
C9	C11	1.521366
C9	H21	1.091934
C9	H20	1.091967
C10	H23	1.091575
C10	H22	1.090645
C10	H24	1.091631
C11	H26	1.091620
C11	H25	1.091576
C11	H27	1.090493
C12	H29	1.088650
C12	H28	1.091354
C12	C13	1.508793
C13	H32	1.090283
C13	H31	1.090436
C13	H30	1.090908

Solvation input


CPCM Dielectric	-0.01836616Eh
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	-1604.69184871	Eh
Nuclear Repulsion	1280.94253080	Eh
Electronic Energy	-2885.63437951	Eh
One Electron Energy	-4756.19313094	Eh
Two Electron Energy	1870.55875143	Eh
Potential Energy	-3205.00272797	Eh
Kinetic Energy	1600.31087926	Eh
Virial Ratio	2.00273757
Dispersion correction	-0.013377937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18179	0.96603	-0.21576
y	5.05764	-4.96568	0.09196
z	-12.46410	12.43281	-0.03129
μ [Debye]			0.60143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69184871	Eh
Final Single Point Energy	-1604.70522665
CPCM Dielectric	-0.01836616	Eh
Nuclear Repulsion	1280.9425308	Eh
Dispersion correction	-0.013377937	Eh

Report data

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