Fenvalerate_CONF203_octanol

Title:	Fenvalerate_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459741
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF203_octanol
Cl	-0.096570	-6.688159	-0.418028
O	1.679849	0.399474	0.110855
O	3.013276	-0.516171	-1.420666
O	-3.081673	3.349306	-1.223563
N	3.398930	2.941117	-1.303777
C	2.846686	-1.559644	0.750979
C	4.368711	-1.780458	0.883934
C	2.087684	-2.827973	0.422655
C	5.077980	-0.478399	1.242770
C	4.658968	-2.843781	1.935738
C	2.550151	-0.527391	-0.310827
C	2.339130	-3.547570	-0.743298
C	1.140384	-3.318441	1.314211
C	1.325988	1.416143	-0.820163
C	1.668183	-4.730348	-1.009609
C	0.461106	-4.501988	1.064168
C	0.213564	2.242386	-0.228098
C	0.735372	-5.201527	-0.098409
C	-0.957237	2.405539	-0.952088
C	0.360833	2.839260	1.019322
C	-1.984634	3.183941	-0.432987
C	2.499562	2.258387	-1.091947
C	-0.674478	3.607137	1.526379
C	-1.847431	3.792259	0.807361
C	-4.327722	3.470261	-0.666350
C	-4.769026	2.613573	0.335134
C	-5.166312	4.443933	-1.189223
C	-6.062406	2.748829	0.818660
C	-6.461862	4.559515	-0.703812
C	-6.913198	3.719115	0.304493
H	2.475060	-1.182995	1.707824
H	4.751292	-2.133037	-0.078859
H	4.952955	0.298556	0.485752
H	4.713660	-0.079607	2.192469
H	6.150913	-0.645598	1.347898
H	4.263533	-2.554856	2.912489
H	5.735425	-2.983299	2.045271
H	4.231613	-3.813177	1.677741
H	3.071059	-3.198077	-1.460410
H	0.928472	-2.776705	2.227853
H	1.005301	0.981278	-1.771155
H	1.876818	-5.277500	-1.919238
H	-0.268746	-4.869942	1.772939
H	-1.076363	1.935687	-1.921314
H	1.273092	2.716814	1.590034
H	-0.567737	4.082424	2.492560
H	-2.636504	4.410993	1.215600
H	-4.119116	1.843947	0.733927
H	-4.809572	5.100545	-1.973508
H	-6.407241	2.082930	1.599441
H	-7.117006	5.317309	-1.114919
H	-7.921890	3.816009	0.684515

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	1.733309
O2	C11	1.339522
O2	C14	1.423246
O3	C11	1.202644
O4	C21	1.362296
O4	C25	1.370312
N5	C22	1.148849
C6	H31	1.093400
C6	C11	1.510269
C6	C7	1.543696
C6	C8	1.514113
C7	C10	1.523547
C7	H32	1.094372
C7	C9	1.525511
C8	C12	1.393015
C8	C13	1.390255
C9	H33	1.091955
C9	H34	1.092562
C9	H35	1.090959
C10	H36	1.092652
C10	H37	1.090973
C10	H38	1.090378
C12	H39	1.082643
C12	C15	1.385661
C13	H40	1.083110
C13	C16	1.387344
C14	H41	1.093770
C14	C22	1.469870
C14	C17	1.506886
C15	H42	1.081817
C15	C18	1.386518
C16	H43	1.081864
C16	C18	1.384255
C17	C19	1.386202
C17	C20	1.390685
C19	C21	1.389576
C19	H44	1.083675
C20	C23	1.385139
C20	H45	1.083015
C21	C24	1.388286
C23	C24	1.388192
C23	H46	1.082034
C24	H47	1.082648
C25	C27	1.387324
C25	C26	1.389832
C26	H48	1.083394
C26	C28	1.387416
C27	H49	1.083285
C27	C29	1.388320
C28	H50	1.082567
C28	C30	1.389125
C29	C30	1.388040
C29	H51	1.082809
C30	H52	1.082250

Solvation input


CPCM Dielectric	-0.03343177Eh
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	-1706.65911557	Eh
Nuclear Repulsion	2765.78446633	Eh
Electronic Energy	-4472.44358190	Eh
One Electron Energy	-7825.81285577	Eh
Two Electron Energy	3353.36927387	Eh
Potential Energy	-3407.17446866	Eh
Kinetic Energy	1700.51535309	Eh
Virial Ratio	2.00361288
Dispersion correction	-0.026008851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09589	-11.74002	-1.64413
y	11.79273	-11.84593	-0.05320
z	14.47830	-12.51868	1.95962
μ [Debye]			6.50328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65911557	Eh
Final Single Point Energy	-1706.68512442
CPCM Dielectric	-0.03343177	Eh
Nuclear Repulsion	2765.78446633	Eh
Dispersion correction	-0.026008851	Eh

Report data

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