Permethrin_cis_CONF65_octanol

Title:	Permethrin_cis_CONF65_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411247
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_CONF65_octanol
Cl	-1.873177	-0.633458	0.497616
Cl	-1.065428	-0.706984	-2.280002
O	0.354030	2.783834	-0.123029
O	0.414304	3.164443	2.081447
O	1.667928	-2.000709	1.337390
C	-2.519752	3.823060	-0.016068
C	-2.533699	2.331762	-0.000090
C	-1.682155	3.089211	1.015517
C	-3.741568	4.513815	0.542871
C	-1.888950	4.587779	-1.152250
C	-1.948061	1.525278	-1.088690
C	-0.207707	3.024508	1.053498
C	-1.669867	0.235209	-0.970997
C	1.769541	2.585525	-0.221793
C	2.072637	1.130050	-0.437217
C	1.699957	0.186138	0.515110
C	2.726911	0.714268	-1.589880
C	1.994703	-1.153777	0.318215
C	3.024519	-0.629697	-1.773809
C	2.666670	-1.573497	-0.825129
C	1.230573	-3.274276	1.109739
C	1.590832	-4.228361	2.052689
C	0.407176	-3.613537	0.042678
C	1.117278	-5.526199	1.930902
C	-0.049701	-4.919078	-0.071890
C	0.298848	-5.880091	0.867141
H	-3.405839	1.874844	0.458500
H	-2.090426	3.107156	2.019007
H	-4.178898	3.959505	1.373953
H	-3.494995	5.514156	0.902700
H	-4.508193	4.615509	-0.227773
H	-2.635204	4.763944	-1.929076
H	-1.543931	5.562629	-0.804614
H	-1.044917	4.089664	-1.620566
H	-1.768937	1.987007	-2.052426
H	2.099556	3.174624	-1.076821
H	2.276077	2.967850	0.664774
H	1.200021	0.482736	1.429508
H	3.010442	1.438501	-2.343507
H	3.545938	-0.947893	-2.667203
H	2.917306	-2.615815	-0.975478
H	2.229736	-3.950341	2.881624
H	0.110966	-2.874691	-0.689875
H	1.396533	-6.263840	2.672187
H	-0.692965	-5.179982	-0.902447
H	-0.067199	-6.894022	0.772826

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	1.718354
Cl2	C13	1.722373
O3	C14	1.432743
O3	C12	1.325778
O4	C12	1.209611
O5	C21	1.365678
O5	C18	1.364842
C6	C8	1.517982
C6	C9	1.510758
C6	C10	1.507851
C6	C7	1.491449
C7	H27	1.086143
C7	C11	1.475953
C7	C8	1.526537
C8	C12	1.476356
C8	H28	1.083513
C9	H30	1.091310
C9	H29	1.090511
C9	H31	1.091764
C10	H33	1.090973
C10	H34	1.086200
C10	H32	1.091507
C11	C13	1.324961
C11	H35	1.083543
C14	H36	1.089505
C14	C15	1.502226
C14	H37	1.090299
C15	C17	1.389094
C15	C16	1.391685
C16	H38	1.083527
C16	C18	1.386007
C17	C19	1.388756
C17	H39	1.082985
C18	C20	1.391021
C19	C20	1.385210
C19	H40	1.082257
C20	H41	1.082520
C21	C22	1.388963
C21	C23	1.389856
C22	H42	1.082879
C22	C24	1.386892
C23	H43	1.081789
C23	C25	1.387912
C24	C26	1.388040
C24	H44	1.082405
C25	C26	1.388096
C25	H45	1.082444
C26	H46	1.082101

Solvation input


CPCM Dielectric	-0.02536467Eh
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	-1958.44254616	Eh
Nuclear Repulsion	2697.36727796	Eh
Electronic Energy	-4655.80982412	Eh
One Electron Energy	-8049.06031496	Eh
Two Electron Energy	3393.25049083	Eh
Potential Energy	-3911.01731981	Eh
Kinetic Energy	1952.57477365	Eh
Virial Ratio	2.00300515
Dispersion correction	-0.028399723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.44803	0.76318	-0.68485
y	16.00440	-15.34563	0.65877
z	0.33234	-1.97636	-1.64402
μ [Debye]			4.82661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44254616	Eh
Final Single Point Energy	-1958.47094588
CPCM Dielectric	-0.02536467	Eh
Nuclear Repulsion	2697.36727796	Eh
Dispersion correction	-0.028399723	Eh

Report data

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