Permethrin_trans_CONF99_gas

Title:	Permethrin_trans_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417905
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF99_gas
Cl	4.861836	-2.080074	0.580924
Cl	4.808088	-4.797899	-0.388938
O	-1.587934	-1.673468	0.487785
O	0.049294	-0.209740	0.935361
O	-2.912562	3.620385	-0.541058
C	1.172561	-1.360482	-1.752610
C	1.939457	-1.907470	-0.580997
C	0.429885	-2.000974	-0.598291
C	1.159438	-2.122491	-3.056472
C	1.151567	0.136550	-1.946932
C	2.732302	-3.139809	-0.679905
C	-0.354399	-1.184394	0.357217
C	3.966455	-3.306769	-0.220724
C	-2.517651	-0.939371	1.292347
C	-3.225493	0.105166	0.476493
C	-2.715733	1.398083	0.396911
C	-4.374383	-0.230471	-0.228461
C	-3.361896	2.346093	-0.385832
C	-5.009865	0.722940	-1.009684
C	-4.511699	2.010660	-1.091665
C	-2.016880	4.137202	0.355585
C	-0.750700	4.474267	-0.093816
C	-2.385274	4.364824	1.674656
C	0.153591	5.051707	0.785771
C	-1.470312	4.933002	2.546498
C	-0.200127	5.278600	2.106769
H	2.331996	-1.152826	0.090892
H	0.001645	-2.973524	-0.814497
H	0.307238	-1.815003	-3.664058
H	2.066827	-1.919802	-3.627711
H	1.088122	-3.201337	-2.923599
H	1.240999	0.688058	-1.014888
H	1.982240	0.430889	-2.590625
H	0.226515	0.449723	-2.434679
H	2.284567	-3.997808	-1.166067
H	-3.225255	-1.685786	1.652040
H	-2.015996	-0.500201	2.155433
H	-1.812153	1.649269	0.936688
H	-4.773915	-1.235007	-0.166876
H	-5.907103	0.464145	-1.556091
H	-5.004025	2.761088	-1.696048
H	-0.482496	4.288819	-1.125563
H	-3.379401	4.102643	2.013812
H	1.141472	5.319164	0.435151
H	-1.755197	5.112085	3.574796
H	0.508760	5.724610	2.790993

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	1.717302
Cl2	C13	1.720497
O3	C14	1.431989
O3	C12	1.333360
O4	C12	1.202983
O5	C18	1.360080
O5	C21	1.368691
C6	C10	1.509737
C6	C9	1.510260
C6	C7	1.503330
C6	C8	1.514678
C7	C11	1.468688
C7	C8	1.512564
C7	H27	1.083978
C8	H28	1.084430
C8	C12	1.481519
C9	H29	1.090850
C9	H30	1.091216
C9	H31	1.089335
C10	H34	1.091648
C10	H32	1.086676
C10	H33	1.091327
C11	C13	1.327349
C11	H35	1.083043
C14	H37	1.090617
C14	C15	1.502570
C14	H36	1.089595
C15	C16	1.392057
C15	C17	1.389086
C16	H38	1.082086
C16	C18	1.388861
C17	H39	1.082826
C17	C19	1.386773
C18	C20	1.390238
C19	H40	1.081930
C19	C20	1.383153
C20	H41	1.082038
C21	C22	1.385202
C21	C23	1.388335
C22	H42	1.082047
C22	C24	1.387391
C23	H43	1.082615
C23	C25	1.385673
C24	C26	1.386230
C24	H44	1.081839
C25	C26	1.387865
C25	H45	1.081955
C26	H46	1.081484

Total SCF energy

	Value	Units
Total Energy	-1958.42668782	Eh
Nuclear Repulsion	2481.42281643	Eh
Electronic Energy	-4439.84950425	Eh
One Electron Energy	-7616.18768908	Eh
Two Electron Energy	3176.33818483	Eh
Potential Energy	-3911.04482499	Eh
Kinetic Energy	1952.61813716	Eh
Virial Ratio	2.00297475
Dispersion correction	-0.022382731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.85150	27.05196	-0.79954
y	20.08806	-20.16610	-0.07804
z	-8.47559	8.15406	-0.32153
μ [Debye]			2.19940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42668782	Eh
Final Single Point Energy	-1958.44907056
Nuclear Repulsion	2481.42281643	Eh
Dispersion correction	-0.022382731	Eh

Report data

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