Permethrin_cis_CONF148_octanol

Title:	Permethrin_cis_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411264
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF148_octanol
Cl	-0.817672	2.049971	2.652983
Cl	-0.057109	-0.732954	2.666577
O	0.226158	1.921163	-0.562911
O	-0.246590	4.089266	-0.748679
O	1.966240	-2.725210	-0.103426
C	-2.740385	1.468247	-1.259540
C	-2.574065	1.345690	0.217053
C	-2.039718	2.578720	-0.491714
C	-4.116157	1.820901	-1.772846
C	-1.980410	0.558737	-2.192457
C	-1.721181	0.305363	0.833624
C	-0.613528	2.943221	-0.618136
C	-0.972412	0.507884	1.906858
C	1.620642	2.191880	-0.595900
C	2.377736	0.914147	-0.365928
C	1.757412	-0.328619	-0.364326
C	3.751513	0.999215	-0.157527
C	2.513591	-1.477175	-0.159368
C	4.492728	-0.153029	0.048159
C	3.883720	-1.398599	0.046557
C	0.717228	-2.968115	-0.613016
C	0.423298	-2.732922	-1.950523
C	-0.229330	-3.522732	0.234862
C	-0.836571	-3.054711	-2.433751
C	-1.482830	-3.851382	-0.264015
C	-1.793185	-3.613751	-1.595555
H	-3.460947	1.565193	0.807166
H	-2.641678	3.468598	-0.349288
H	-4.714811	0.918705	-1.913245
H	-4.654542	2.471912	-1.083070
H	-4.055155	2.332376	-2.735125
H	-2.587997	-0.321022	-2.413808
H	-1.777245	1.062085	-3.139574
H	-1.032807	0.202987	-1.797482
H	-1.749928	-0.697095	0.418822
H	1.897236	2.623714	-1.562236
H	1.881754	2.921139	0.175317
H	0.689881	-0.404957	-0.509895
H	4.241036	1.965753	-0.151242
H	5.560209	-0.084059	0.212785
H	4.461224	-2.299378	0.211564
H	1.168943	-2.307768	-2.611080
H	0.017264	-3.707231	1.272406
H	-1.067788	-2.872432	-3.475467
H	-2.219227	-4.290972	0.396312
H	-2.772007	-3.868337	-1.980638

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	C13	1.720081
Cl2	C13	1.718904
O3	C12	1.323905
O3	C14	1.420902
O4	C12	1.210415
O5	C21	1.370663
O5	C18	1.363933
C6	C10	1.508345
C6	C9	1.510164
C6	C7	1.490976
C6	C8	1.521066
C7	C8	1.519289
C7	H27	1.087646
C7	C11	1.479815
C8	C12	1.477451
C8	H28	1.083755
C9	H30	1.090626
C9	H31	1.091471
C9	H29	1.091813
C10	H33	1.091634
C10	H32	1.091849
C10	H34	1.086515
C11	C13	1.324198
C11	H35	1.085269
C14	H36	1.093979
C14	C15	1.502891
C14	H37	1.093057
C15	C16	1.388982
C15	C17	1.392096
C16	C18	1.390322
C16	H38	1.080111
C17	C19	1.385414
C17	H39	1.083452
C18	C20	1.387744
C19	H40	1.082300
C19	C20	1.386484
C20	H41	1.082655
C21	C22	1.389473
C21	C23	1.386531
C22	H42	1.083087
C22	C24	1.387201
C23	H43	1.082287
C23	C25	1.388579
C24	C26	1.389319
C24	H44	1.082524
C25	C26	1.387727
C25	H45	1.082382
C26	H46	1.082218

Solvation input


CPCM Dielectric	-0.02561719Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44215667	Eh
Nuclear Repulsion	2767.98810706	Eh
Electronic Energy	-4726.43026373	Eh
One Electron Energy	-8189.43109826	Eh
Two Electron Energy	3463.00083453	Eh
Potential Energy	-3911.02005424	Eh
Kinetic Energy	1952.57789758	Eh
Virial Ratio	2.00300334
Dispersion correction	-0.031118186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.51062	9.33275	-1.17787
y	-3.29757	2.31586	-0.98171
z	-26.42115	25.43184	-0.98931
μ [Debye]			4.63825

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44215667	Eh
Final Single Point Energy	-1958.47327485
CPCM Dielectric	-0.02561719	Eh
Nuclear Repulsion	2767.98810706	Eh
Dispersion correction	-0.031118186	Eh

Report data

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