Fenthion_CONF8_octanol

Title:	Fenthion_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H15O3PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
Fenthion_CONF8_octanol
S	-4.534176	0.472963	0.068669
S	2.675915	0.955996	-1.561392
P	2.379982	-0.108570	0.006042
O	1.153858	-1.156008	-0.041575
O	3.561631	-1.083493	0.436950
O	2.051158	0.666437	1.356365
C	-2.112922	0.159344	-1.100625
C	-0.166966	-0.745642	-0.003356
C	-2.841410	-0.017562	0.087683
C	-0.775478	-0.215383	-1.129216
C	-0.877866	-0.920285	1.167448
C	-2.217078	-0.563132	1.205250
C	-2.755977	0.740194	-2.321998
C	-5.099478	0.092420	1.733820
C	4.422288	-1.709004	-0.519749
C	2.745197	1.869018	1.706488
H	-0.209842	-0.095810	-2.044766
H	-0.401787	-1.340074	2.044272
H	-2.759170	-0.713829	2.128067
H	-2.044710	0.810327	-3.143639
H	-3.597197	0.133034	-2.664862
H	-3.142656	1.744817	-2.134449
H	-6.148284	0.384771	1.767292
H	-4.564078	0.663867	2.490723
H	-5.036615	-0.971823	1.956563
H	4.892156	-0.971923	-1.170721
H	3.876939	-2.432310	-1.126239
H	5.191151	-2.226678	0.048331
H	3.807683	1.679842	1.862193
H	2.305673	2.221189	2.636192
H	2.621069	2.632010	0.938115

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	C9	1.762508
S1	C14	1.799196
S2	P3	1.917740
P3	O6	1.591268
P3	O4	1.613311
P3	O5	1.591368
O4	C8	1.383632
O5	C15	1.430828
O6	C16	1.431949
C7	C13	1.497551
C7	C9	1.405015
C7	C10	1.389242
C8	C11	1.380819
C8	C10	1.385288
C9	C12	1.391543
C10	H17	1.082808
C11	H18	1.082448
C11	C12	1.386534
C12	H19	1.080817
C13	H21	1.092634
C13	H20	1.088996
C13	H22	1.092686
C14	H25	1.089119
C14	H24	1.089085
C14	H23	1.089304
C15	H26	1.089876
C15	H27	1.090141
C15	H28	1.087130
C16	H29	1.090371
C16	H30	1.086994
C16	H31	1.089937

Solvation input


CPCM Dielectric	-0.01897117Eh
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	-1753.71019403	Eh
Nuclear Repulsion	1533.96173681	Eh
Electronic Energy	-3287.67193084	Eh
One Electron Energy	-5463.52524020	Eh
Two Electron Energy	2175.85330936	Eh
Potential Energy	-3502.54700829	Eh
Kinetic Energy	1748.83681427	Eh
Virial Ratio	2.00278664
Dispersion correction	-0.012817913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90218	6.96785	0.06567
y	1.31043	-1.56560	-0.25518
z	3.71804	-2.33962	1.37842
μ [Debye]			3.56710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1753.71019403	Eh
Final Single Point Energy	-1753.72301194
CPCM Dielectric	-0.01897117	Eh
Nuclear Repulsion	1533.96173681	Eh
Dispersion correction	-0.012817913	Eh

Report data

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