Permethrin_cis_CONF43_octanol

Title:	Permethrin_cis_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411254
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_CONF43_octanol
Cl	-2.687787	-0.757942	1.748308
Cl	-2.293618	-1.714847	-0.943618
O	1.326282	3.135314	0.070746
O	0.076574	2.622484	-1.713265
O	1.989404	-2.031387	-1.036330
C	-2.377019	3.427869	-0.016769
C	-2.033324	2.072446	0.533179
C	-0.953600	3.153959	0.390000
C	-3.134370	4.341340	0.919442
C	-2.786515	3.612709	-1.457696
C	-2.019883	0.867464	-0.304519
C	0.164514	2.944388	-0.552612
C	-2.290719	-0.361620	0.119874
C	2.547668	2.792716	-0.603911
C	2.947274	1.390540	-0.241740
C	2.291908	0.300112	-0.811439
C	3.937469	1.167802	0.707483
C	2.627180	-0.984611	-0.423572
C	4.274109	-0.127250	1.080435
C	3.620109	-1.212241	0.521134
C	1.205705	-2.868971	-0.294759
C	0.919739	-4.104688	-0.864992
C	0.678144	-2.524866	0.943622
C	0.102384	-4.997019	-0.190069
C	-0.132997	-3.434053	1.609632
C	-0.423964	-4.670588	1.053654
H	-2.318703	1.906859	1.565114
H	-0.644413	3.584787	1.335232
H	-2.965824	5.388195	0.658763
H	-4.207151	4.150631	0.856281
H	-2.833059	4.205307	1.958913
H	-2.550701	4.626041	-1.788644
H	-2.318129	2.926190	-2.155213
H	-3.866938	3.485230	-1.543078
H	-1.786774	0.967937	-1.356289
H	2.448248	2.920541	-1.681671
H	3.287101	3.507607	-0.245994
H	1.524211	0.442193	-1.561532
H	4.451866	2.008587	1.156612
H	5.052074	-0.292706	1.814222
H	3.880326	-2.223215	0.809925
H	1.335162	-4.358433	-1.832636
H	0.879165	-1.559557	1.390236
H	-0.116896	-5.957751	-0.638464
H	-0.543784	-3.163208	2.573484
H	-1.057884	-5.371610	1.580613

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	1.722362
Cl2	C13	1.721118
O3	C12	1.332191
O3	C14	1.436774
O4	C12	1.207672
O5	C18	1.370391
O5	C21	1.365891
C6	C7	1.502578
C6	C8	1.505526
C6	C10	1.509345
C6	C9	1.511457
C7	C8	1.534918
C7	C11	1.467617
C7	H27	1.083397
C8	H28	1.083823
C8	C12	1.477368
C9	H29	1.091910
C9	H30	1.091429
C9	H31	1.090776
C10	H32	1.091777
C10	H34	1.091263
C10	H33	1.084999
C11	H35	1.081968
C11	C13	1.328198
C14	H37	1.089006
C14	H36	1.089858
C14	C15	1.502315
C15	C17	1.389648
C15	C16	1.393949
C16	H38	1.082675
C16	C18	1.383243
C17	C19	1.389093
C17	H39	1.083162
C18	C20	1.389314
C19	C20	1.384825
C19	H40	1.082150
C20	H41	1.083135
C21	C22	1.390661
C21	C23	1.389358
C22	C24	1.385585
C22	H42	1.083189
C23	H43	1.082449
C23	C25	1.388575
C24	C26	1.389405
C24	H44	1.082658
C25	C26	1.386648
C25	H45	1.082180
C26	H46	1.082115

Solvation input


CPCM Dielectric	-0.02248640Eh
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	-1958.44542227	Eh
Nuclear Repulsion	2669.88335783	Eh
Electronic Energy	-4628.32878010	Eh
One Electron Energy	-7994.32214862	Eh
Two Electron Energy	3365.99336853	Eh
Potential Energy	-3911.01052313	Eh
Kinetic Energy	1952.56510086	Eh
Virial Ratio	2.00301159
Dispersion correction	-0.026752837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13270	-4.79486	0.33784
y	19.55766	-18.20945	1.34821
z	1.01993	0.23571	1.25564
μ [Debye]			4.76101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44542227	Eh
Final Single Point Energy	-1958.47217511
CPCM Dielectric	-0.0224864	Eh
Nuclear Repulsion	2669.88335783	Eh
Dispersion correction	-0.026752837	Eh

Report data

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