Fenvalerate_CONF79_octanol

Title:	Fenvalerate_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419409
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF79_octanol
Cl	-2.566977	-2.423671	-2.299450
O	3.044340	0.464159	0.132329
O	2.042869	0.065724	2.084647
O	-2.075514	2.428990	1.075794
N	3.285498	3.095560	2.370786
C	2.632726	-1.803871	0.685861
C	3.935232	-2.225325	-0.010386
C	1.359284	-2.028680	-0.108446
C	5.135976	-1.927234	0.881615
C	3.886059	-3.710619	-0.348007
C	2.554984	-0.345382	1.078570
C	0.227562	-2.514121	0.538997
C	1.257128	-1.675517	-1.451459
C	2.689348	1.843939	0.156591
C	-0.980116	-2.649361	-0.127978
C	0.056563	-1.803148	-2.133406
C	1.257382	2.029089	-0.282531
C	-1.056082	-2.283675	-1.461678
C	0.211527	2.164912	0.621321
C	0.997060	1.973144	-1.647491
C	-1.089981	2.248153	0.149260
C	3.006325	2.495602	1.431750
C	-0.308521	2.059664	-2.104011
C	-1.360059	2.199560	-1.212537
C	-3.235828	1.709099	0.989084
C	-4.395104	2.337044	1.423172
C	-3.266326	0.393406	0.542664
C	-5.594602	1.640545	1.410543
C	-4.476590	-0.285369	0.523145
C	-5.643643	0.330312	0.954517
H	2.551453	-2.368939	1.618732
H	4.051175	-1.666171	-0.942749
H	5.239852	-0.865482	1.112377
H	5.064724	-2.466513	1.829153
H	6.061278	-2.239215	0.395011
H	3.074513	-3.954235	-1.034764
H	3.752414	-4.315564	0.552160
H	4.817358	-4.025570	-0.821180
H	0.282994	-2.791006	1.584658
H	2.115745	-1.294236	-1.989202
H	3.351534	2.300426	-0.582548
H	-1.849101	-3.028573	0.392926
H	-0.006741	-1.521122	-3.175798
H	0.388264	2.215226	1.688355
H	1.811918	1.864973	-2.352585
H	-0.511571	2.026970	-3.166161
H	-2.375860	2.279194	-1.578739
H	-4.354727	3.361206	1.772558
H	-2.361636	-0.107079	0.219705
H	-6.496508	2.132096	1.752109
H	-4.502000	-1.307604	0.168279
H	-6.582436	-0.207315	0.936843

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.733281
O2	C14	1.424921
O2	C11	1.337983
O3	C11	1.201441
O4	C25	1.368243
O4	C21	1.364713
N5	C22	1.148771
C6	H31	1.093689
C6	C8	1.517602
C6	C7	1.535873
C6	C11	1.512433
C7	H32	1.093342
C7	C10	1.523976
C7	C9	1.525225
C8	C13	1.392424
C8	C12	1.391269
C9	H35	1.091008
C9	H34	1.092578
C9	H33	1.091494
C10	H38	1.091057
C10	H36	1.090684
C10	H37	1.092758
C12	H39	1.083118
C12	C15	1.386229
C13	H40	1.082481
C13	C16	1.386614
C14	C22	1.466687
C14	H41	1.092336
C14	C17	1.509184
C15	C18	1.385010
C15	H42	1.081794
C16	H43	1.081724
C16	C18	1.385678
C17	C20	1.390688
C17	C19	1.388960
C19	H44	1.082741
C19	C21	1.386973
C20	H45	1.082983
C20	C23	1.385799
C21	C24	1.389170
C23	H46	1.081878
C23	C24	1.385651
C24	H47	1.082727
C25	C27	1.389701
C25	C26	1.388045
C26	H48	1.082871
C26	C28	1.387107
C27	H49	1.083167
C27	C29	1.387752
C28	H50	1.082462
C28	C30	1.388191
C29	C30	1.388221
C29	H51	1.082377
C30	H52	1.081983

Solvation input


CPCM Dielectric	-0.03549987Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65310446	Eh
Nuclear Repulsion	3056.82311647	Eh
Electronic Energy	-4763.47622093	Eh
One Electron Energy	-8408.31264475	Eh
Two Electron Energy	3644.83642382	Eh
Potential Energy	-3407.19619097	Eh
Kinetic Energy	1700.54308651	Eh
Virial Ratio	2.00359298
Dispersion correction	-0.033433154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.63666	-16.34497	0.29169
y	-11.24985	9.82713	-1.42272
z	1.22530	-3.81700	-2.59170
μ [Debye]			7.55138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65310446	Eh
Final Single Point Energy	-1706.68653762
CPCM Dielectric	-0.03549987	Eh
Nuclear Repulsion	3056.82311647	Eh
Dispersion correction	-0.033433154	Eh

Report data

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