Ethoprophos_CONF890_octanol

Title:	Ethoprophos_CONF890_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383888
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_CONF890_octanol
S	0.917104	-0.279277	1.031344
S	-1.216916	0.539877	-1.478769
P	-0.006354	-0.957972	-0.702404
O	-1.003338	-2.036315	-0.071072
O	0.916476	-1.427708	-1.765171
C	2.029781	0.979438	0.299424
C	-2.286999	1.001613	-0.061479
C	3.009341	1.460648	1.358809
C	-1.816349	2.253767	0.656364
C	3.936597	2.529577	0.799263
C	-2.771570	2.634085	1.779174
C	-0.887693	-3.444500	-0.373207
C	0.254849	-4.091235	0.372380
H	1.424668	1.805102	-0.077746
H	2.563390	0.530479	-0.538536
H	-2.373508	0.153670	0.618808
H	-3.276712	1.151637	-0.496789
H	2.463440	1.860818	2.216765
H	3.597694	0.615499	1.722830
H	-0.816001	2.087839	1.061231
H	-1.738248	3.076266	-0.058059
H	4.508149	2.157613	-0.052899
H	4.650340	2.856788	1.556124
H	3.380194	3.408471	0.468780
H	-2.840747	1.844623	2.529937
H	-3.778615	2.822736	1.402177
H	-2.435775	3.540096	2.285268
H	-0.789358	-3.588570	-1.451071
H	-1.842398	-3.871288	-0.068469
H	0.236316	-5.166478	0.187072
H	1.223569	-3.717047	0.039680
H	0.169531	-3.934829	1.448357

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	1.832518
S1	P3	2.078289
S2	P3	2.076476
S2	C7	1.834936
P3	O4	1.598556
P3	O5	1.483826
O4	C12	1.444868
C6	H14	1.090935
C6	C8	1.520986
C6	H15	1.090174
C7	H17	1.091574
C7	H16	1.090542
C7	C9	1.518124
C8	C10	1.521678
C8	H18	1.092809
C8	H19	1.092221
C9	H21	1.092247
C9	H20	1.091854
C9	C11	1.522429
C10	H23	1.090566
C10	H24	1.091448
C10	H22	1.091425
C11	H26	1.091721
C11	H27	1.090754
C11	H25	1.091641
C12	H28	1.091887
C12	H29	1.089254
C12	C13	1.509824
C13	H32	1.090628
C13	H30	1.091252
C13	H31	1.090470

Solvation input


CPCM Dielectric	-0.02057902Eh
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	-1604.69058241	Eh
Nuclear Repulsion	1275.16788462	Eh
Electronic Energy	-2879.85846703	Eh
One Electron Energy	-4744.19485252	Eh
Two Electron Energy	1864.33638549	Eh
Potential Energy	-3204.98455895	Eh
Kinetic Energy	1600.29397654	Eh
Virial Ratio	2.00274737
Dispersion correction	-0.013239452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31866	-4.06736	-0.74870
y	9.99035	-9.36862	0.62173
z	12.23653	-10.74133	1.49519
μ [Debye]			4.53460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1604.69058241	Eh
Final Single Point Energy	-1604.70382187
CPCM Dielectric	-0.02057902	Eh
Nuclear Repulsion	1275.16788462	Eh
Dispersion correction	-0.013239452	Eh

Report data

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