Fenvalerate_CONF171_octanol

Title:	Fenvalerate_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459734
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_CONF171_octanol
Cl	4.988661	-4.712501	2.448388
O	0.684410	0.227825	0.414134
O	1.658639	0.111401	-1.589179
O	-2.913261	3.886045	-0.865310
N	0.822493	2.088140	3.117780
C	0.666471	-1.880711	-0.660418
C	-0.763517	-2.154142	-0.162228
C	1.742810	-2.588905	0.139116
C	-1.782734	-1.417719	-1.023913
C	-1.044486	-3.651970	-0.174699
C	1.044710	-0.417045	-0.702594
C	1.829937	-2.462307	1.524129
C	2.679869	-3.381494	-0.514850
C	1.167253	1.555625	0.582757
C	2.824176	-3.112379	2.237519
C	3.681046	-4.040056	0.184116
C	0.448502	2.579186	-0.263568
C	3.744206	-3.897548	1.559722
C	-0.934542	2.697030	-0.191126
C	1.188404	3.420705	-1.082242
C	-1.568125	3.671625	-0.949879
C	0.972503	1.839955	2.006671
C	0.540806	4.394446	-1.827536
C	-0.837571	4.519707	-1.771506
C	-3.784858	2.833798	-0.939111
C	-3.598714	1.779771	-1.824636
C	-4.911728	2.891477	-0.130778
C	-4.555293	0.775941	-1.890569
C	-5.862900	1.885371	-0.214453
C	-5.687544	0.821220	-1.088803
H	0.733845	-2.230086	-1.694719
H	-0.860429	-1.799580	0.867842
H	-1.640242	-0.335613	-1.015151
H	-1.735169	-1.749637	-2.063887
H	-2.794387	-1.607583	-0.662494
H	-0.935447	-4.067815	-1.179454
H	-2.065870	-3.849082	0.154612
H	-0.378415	-4.205380	0.488039
H	1.116902	-1.859588	2.071858
H	2.631100	-3.494906	-1.591019
H	2.243319	1.601197	0.385335
H	2.876852	-3.004783	3.312651
H	4.397345	-4.656093	-0.342911
H	-1.510682	2.053649	0.464968
H	2.265141	3.321119	-1.132166
H	1.112269	5.054192	-2.466959
H	-1.348221	5.275581	-2.354737
H	-2.727515	1.739248	-2.466773
H	-5.043111	3.721376	0.552453
H	-4.411583	-0.045112	-2.581409
H	-6.742124	1.933430	0.415012
H	-6.429008	0.035306	-1.147718

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	1.732785
O2	C14	1.422893
O2	C11	1.338938
O3	C11	1.200915
O4	C21	1.364741
O4	C25	1.368339
N5	C22	1.148330
C6	H31	1.093792
C6	C8	1.516344
C6	C11	1.512337
C6	C7	1.538773
C7	C9	1.524344
C7	C10	1.524004
C7	H32	1.093687
C8	C13	1.390665
C8	C12	1.393513
C9	H35	1.090923
C9	H33	1.091483
C9	H34	1.092693
C10	H38	1.090475
C10	H37	1.091111
C10	H36	1.092863
C12	H39	1.082449
C12	C15	1.385652
C13	C16	1.387304
C13	H40	1.083227
C14	C17	1.510148
C14	C22	1.465026
C14	H41	1.094975
C15	H42	1.081786
C15	C18	1.386490
C16	C18	1.384409
C16	H43	1.081824
C17	C20	1.387745
C17	C19	1.389945
C19	H44	1.084590
C19	C21	1.388153
C20	H45	1.082484
C20	C23	1.386729
C21	C24	1.388533
C23	H46	1.081987
C23	C24	1.385191
C24	H47	1.082713
C25	C26	1.389164
C25	C27	1.388008
C26	H48	1.083037
C26	C28	1.388188
C27	C29	1.387076
C27	H49	1.082958
C28	H50	1.082608
C28	C30	1.388118
C29	H51	1.082391
C29	C30	1.388400
C30	H52	1.082082

Solvation input


CPCM Dielectric	-0.03289871Eh
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	-1706.65619605	Eh
Nuclear Repulsion	2908.69446557	Eh
Electronic Energy	-4615.35066162	Eh
One Electron Energy	-8111.47551073	Eh
Two Electron Energy	3496.12484911	Eh
Potential Energy	-3407.19513536	Eh
Kinetic Energy	1700.53893931	Eh
Virial Ratio	2.00359725
Dispersion correction	-0.030006770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.82008	25.94182	-0.87826
y	-1.33747	0.76287	-0.57460
z	-14.52279	12.93197	-1.59082
μ [Debye]			4.84424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65619605	Eh
Final Single Point Energy	-1706.68620282
CPCM Dielectric	-0.03289871	Eh
Nuclear Repulsion	2908.69446557	Eh
Dispersion correction	-0.030006770	Eh

Report data

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