Fenamiphos_CONF98_octanol

Title:	Fenamiphos_CONF98_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/383570
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H22NO3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Fenamiphos_CONF98_octanol
S	-5.062526	0.487734	0.097104
P	2.019358	0.028627	0.341970
O	0.713772	-0.747953	-0.230801
O	1.919815	1.361246	-0.528664
O	2.030872	0.191870	1.813524
N	3.303315	-0.796825	-0.254156
C	3.895061	-1.951236	0.431922
C	5.309154	-2.148665	-0.087680
C	3.057490	-3.212436	0.270658
C	-0.599733	-0.378247	-0.091046
C	-2.878950	-0.886503	-0.732145
C	-1.518530	-1.148439	-0.792904
C	2.796325	2.477004	-0.278000
C	-1.038289	0.676501	0.690923
C	-3.324862	0.189130	0.054143
C	-2.398249	0.952685	0.752238
C	-3.844505	-1.742147	-1.493045
C	2.052953	3.751401	-0.585988
C	-5.211446	1.920347	1.175192
H	3.950255	-1.697432	1.492147
H	3.362723	-0.850974	-1.266285
H	5.911572	-1.250221	0.049220
H	5.799031	-2.966635	0.441233
H	5.307151	-2.397744	-1.151802
H	3.537374	-4.060850	0.761087
H	2.929198	-3.465223	-0.784348
H	2.066866	-3.098284	0.712918
H	-1.163742	-1.974245	-1.398680
H	3.130771	2.474327	0.762004
H	3.678702	2.371960	-0.912811
H	-0.360724	1.291618	1.267040
H	-2.713521	1.783237	1.368143
H	-4.422201	-1.158080	-2.213678
H	-3.325668	-2.524741	-2.044623
H	-4.562747	-2.227876	-0.827895
H	1.183588	3.871831	0.062390
H	2.714356	4.603634	-0.422165
H	1.720644	3.782394	-1.624377
H	-4.855289	1.714874	2.183948
H	-6.275981	2.145879	1.230844
H	-4.700525	2.793150	0.770836

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	C19	1.799119
S1	C15	1.763657
P2	O5	1.480626
P2	N6	1.638683
P2	O4	1.594925
P2	O3	1.623483
O3	C10	1.371681
O4	C13	1.440839
N6	H21	1.015316
N6	C7	1.467491
C7	H20	1.091577
C7	C9	1.522549
C7	C8	1.519415
C8	H24	1.092886
C8	H22	1.090344
C8	H23	1.090323
C9	H26	1.092427
C9	H27	1.090853
C9	H25	1.091153
C10	C12	1.389240
C10	C14	1.384305
C11	C12	1.386739
C11	C15	1.405017
C11	C17	1.497796
C12	H28	1.083879
C13	H29	1.092460
C13	H30	1.092066
C13	C18	1.507165
C14	C16	1.389075
C14	H31	1.081376
C15	C16	1.388872
C16	H32	1.080996
C17	H34	1.088983
C17	H33	1.092785
C17	H35	1.092808
C18	H38	1.090707
C18	H37	1.091143
C18	H36	1.091189
C19	H40	1.089586
C19	H39	1.089337
C19	H41	1.089187

Solvation input


CPCM Dielectric	-0.03018945Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1528.85538027	Eh
Nuclear Repulsion	1796.45503663	Eh
Electronic Energy	-3325.31041690	Eh
One Electron Energy	-5669.36533018	Eh
Two Electron Energy	2344.05491329	Eh
Potential Energy	-3052.54741949	Eh
Kinetic Energy	1523.69203922	Eh
Virial Ratio	2.00338870
Dispersion correction	-0.017767361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.21611	-10.36018	0.85593
y	-0.77891	1.23767	0.45877
z	-2.86532	1.62599	-1.23933
μ [Debye]			4.00203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1528.85538027	Eh
Final Single Point Energy	-1528.87314763
CPCM Dielectric	-0.03018945	Eh
Nuclear Repulsion	1796.45503663	Eh
Dispersion correction	-0.017767361	Eh

Report data

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