Ethoprophos_CONF361_octanol

Title:	Ethoprophos_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383928
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_CONF361_octanol
S	1.922963	-0.737834	0.665438
S	-0.618952	1.365625	0.634040
P	0.086003	-0.378597	-0.241437
O	-0.829267	-1.509205	0.430053
O	0.119199	-0.350806	-1.727742
C	3.054774	0.077320	-0.526488
C	-1.868013	1.884737	-0.605785
C	3.012383	1.594411	-0.519220
C	-3.116173	1.023916	-0.667019
C	3.375335	2.217246	0.816819
C	-3.876389	0.937259	0.644355
C	-0.728970	-2.881025	-0.018438
C	-1.762102	-3.192061	-1.072301
H	2.848396	-0.326104	-1.516613
H	4.041903	-0.283917	-0.231715
H	-1.375583	1.950913	-1.574979
H	-2.116249	2.903673	-0.301419
H	3.717786	1.929365	-1.285185
H	2.029261	1.941437	-0.844394
H	-3.758360	1.464411	-1.435336
H	-2.865164	0.023904	-1.027433
H	2.668450	1.938003	1.599102
H	3.375510	3.305638	0.750715
H	4.369993	1.906122	1.142207
H	-3.297356	0.427849	1.415267
H	-4.807469	0.384602	0.515015
H	-4.131517	1.929788	1.021210
H	-0.884444	-3.487758	0.872907
H	0.279429	-3.092500	-0.383877
H	-1.692505	-4.248337	-1.336574
H	-2.773270	-3.006385	-0.709012
H	-1.602703	-2.611474	-1.980600

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	2.079879
S1	C6	1.834710
S2	P3	2.075026
S2	C7	1.834883
P3	O5	1.486935
P3	O4	1.602152
O4	C12	1.446753
C6	H14	1.088894
C6	H15	1.091699
C6	C8	1.517701
C7	H17	1.092012
C7	C9	1.517454
C7	H16	1.089130
C8	H18	1.093842
C8	H19	1.092105
C8	C10	1.518110
C9	H20	1.093961
C9	C11	1.518269
C9	H21	1.092212
C10	H23	1.090398
C10	H24	1.091797
C10	H22	1.090701
C11	H25	1.090451
C11	H27	1.091890
C11	H26	1.090444
C12	H29	1.093223
C12	H28	1.089400
C12	C13	1.508222
C13	H31	1.090374
C13	H30	1.091056
C13	H32	1.089723

Solvation input


CPCM Dielectric	-0.01829445Eh
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	-1604.69121500	Eh
Nuclear Repulsion	1304.21344740	Eh
Electronic Energy	-2908.90466239	Eh
One Electron Energy	-4802.82735493	Eh
Two Electron Energy	1893.92269254	Eh
Potential Energy	-3205.00518317	Eh
Kinetic Energy	1600.31396817	Eh
Virial Ratio	2.00273524
Dispersion correction	-0.014510762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.01966	5.94706	-0.07260
y	3.03643	-3.11852	-0.08209
z	-3.75413	3.78209	0.02795
μ [Debye]			0.28747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.691215	Eh
Final Single Point Energy	-1604.70572576
CPCM Dielectric	-0.01829445	Eh
Nuclear Repulsion	1304.2134474	Eh
Dispersion correction	-0.014510762	Eh

Report data

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