Ethoprophos_CONF1027_octanol

Title:	Ethoprophos_CONF1027_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383962
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_CONF1027_octanol
S	1.871510	-0.123663	1.006966
S	-1.072744	1.290142	1.011843
P	0.090866	-0.050549	-0.058189
O	-0.550916	-1.473029	0.303948
O	0.202169	0.263341	-1.506613
C	2.860199	1.191946	0.190268
C	-2.385671	1.668627	-0.207907
C	4.007432	0.619861	-0.624542
C	-3.359450	0.532609	-0.463564
C	3.581643	-0.208037	-1.824170
C	-4.504253	0.985739	-1.358356
C	-0.066264	-2.673710	-0.339251
C	-1.124966	-3.736906	-0.209184
H	3.233586	1.823303	0.995905
H	2.201609	1.806975	-0.423262
H	-1.914654	2.014226	-1.128283
H	-2.899719	2.526475	0.231174
H	4.608443	1.470208	-0.960326
H	4.656178	0.030154	0.027690
H	-2.839960	-0.304654	-0.934084
H	-3.751696	0.165954	0.487281
H	4.455219	-0.567939	-2.368649
H	2.977617	0.376212	-2.519310
H	2.999720	-1.081880	-1.527515
H	-5.079873	1.788455	-0.894044
H	-5.190129	0.161967	-1.558467
H	-4.140412	1.351744	-2.319919
H	0.862068	-2.982780	0.145652
H	0.150160	-2.474355	-1.390591
H	-0.761682	-4.659414	-0.662693
H	-1.358520	-3.947435	0.834829
H	-2.043316	-3.450171	-0.722245

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	2.076197
S1	C6	1.837207
S2	C7	1.831616
S2	P3	2.072778
P3	O5	1.486219
P3	O4	1.602023
O4	C12	1.445762
C6	C8	1.518993
C6	H14	1.089532
C6	H15	1.090147
C7	C9	1.517940
C7	H17	1.092218
C7	H16	1.090132
C8	H19	1.092718
C8	H18	1.094100
C8	C10	1.518492
C9	C11	1.522023
C9	H20	1.091910
C9	H21	1.091970
C10	H22	1.090469
C10	H24	1.090981
C10	H23	1.090603
C11	H25	1.091456
C11	H27	1.091304
C11	H26	1.090445
C12	H29	1.091741
C12	H28	1.091996
C12	C13	1.506039
C13	H31	1.090336
C13	H32	1.090328
C13	H30	1.090260

Solvation input


CPCM Dielectric	-0.01920571Eh
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	-1604.69200605	Eh
Nuclear Repulsion	1279.19705205	Eh
Electronic Energy	-2883.88905809	Eh
One Electron Energy	-4752.76303724	Eh
Two Electron Energy	1868.87397914	Eh
Potential Energy	-3205.00552079	Eh
Kinetic Energy	1600.31351474	Eh
Virial Ratio	2.00273602
Dispersion correction	-0.013467011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.20090	4.23540	0.03450
y	-4.96510	4.72064	-0.24446
z	-11.76498	11.85239	0.08741
μ [Debye]			0.66569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69200605	Eh
Final Single Point Energy	-1604.70547306
CPCM Dielectric	-0.01920571	Eh
Nuclear Repulsion	1279.19705205	Eh
Dispersion correction	-0.013467011	Eh

Report data

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