Ethoprophos_CONF1072_octanol

Title:	Ethoprophos_CONF1072_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383952
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_CONF1072_octanol
S	1.659196	-0.590444	0.795585
S	-1.272022	0.694673	1.292227
P	-0.253529	-0.557486	-0.008176
O	-0.795912	-2.018659	0.357246
O	-0.355672	-0.185709	-1.444448
C	2.315790	1.015187	0.186553
C	-2.749171	1.118254	0.288036
C	3.657382	0.813540	-0.497003
C	-2.542168	2.358014	-0.561040
C	4.218340	2.134481	-1.002676
C	-3.790499	2.692790	-1.363227
C	-0.755004	-3.100020	-0.602080
C	0.621306	-3.701219	-0.745312
H	2.402981	1.678750	1.046138
H	1.597555	1.457506	-0.503910
H	-3.545458	1.269530	1.018661
H	-3.033699	0.253424	-0.312426
H	4.363957	0.355497	0.199941
H	3.537417	0.116021	-1.328711
H	-2.278636	3.198277	0.085279
H	-1.698008	2.203258	-1.234592
H	5.189297	1.987603	-1.476839
H	4.354112	2.851265	-0.190683
H	3.556534	2.590402	-1.741339
H	-4.649860	2.870219	-0.713727
H	-4.052949	1.884158	-2.047805
H	-3.638784	3.592662	-1.960456
H	-1.134915	-2.752862	-1.564214
H	-1.458458	-3.835573	-0.215065
H	0.554992	-4.574303	-1.396268
H	1.331561	-3.008217	-1.197104
H	1.018461	-4.031658	0.214955

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	2.075002
S1	C6	1.838501
S2	P3	2.072747
S2	C7	1.835699
P3	O4	1.600856
P3	O5	1.487121
O4	C12	1.446140
C6	C8	1.519138
C6	H15	1.090067
C6	H14	1.089406
C7	H16	1.091224
C7	H17	1.090615
C7	C9	1.516834
C8	C10	1.521599
C8	H18	1.093061
C8	H19	1.092091
C9	H21	1.090976
C9	H20	1.092346
C9	C11	1.521154
C10	H22	1.090487
C10	H24	1.091547
C10	H23	1.091580
C11	H27	1.090628
C11	H26	1.091519
C11	H25	1.091711
C12	H29	1.088883
C12	H28	1.091125
C12	C13	1.508703
C13	H32	1.090429
C13	H31	1.090335
C13	H30	1.091062

Solvation input


CPCM Dielectric	-0.01905711Eh
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	-1604.69054798	Eh
Nuclear Repulsion	1264.04131374	Eh
Electronic Energy	-2868.73186172	Eh
One Electron Energy	-4722.36137631	Eh
Two Electron Energy	1853.62951459	Eh
Potential Energy	-3204.99597258	Eh
Kinetic Energy	1600.30542460	Eh
Virial Ratio	2.00274018
Dispersion correction	-0.012559287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.44453	-2.51012	-0.06558
y	8.13804	-8.09668	0.04136
z	-11.46572	11.49798	0.03226
μ [Debye]			0.21345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69054798	Eh
Final Single Point Energy	-1604.70310727
CPCM Dielectric	-0.01905711	Eh
Nuclear Repulsion	1264.04131374	Eh
Dispersion correction	-0.012559287	Eh

Report data

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