Permethrin_trans_CONF182_gas

Title:	Permethrin_trans_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418009
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_CONF182_gas
Cl	3.169915	-2.694664	-3.649233
Cl	5.462032	-2.215694	-1.965947
O	-0.939166	-1.809855	1.150992
O	-1.153542	-2.501112	-0.970503
O	-1.549720	3.480826	2.250734
C	1.152718	-4.440000	-0.076030
C	1.677267	-3.338624	-0.952773
C	0.834997	-2.997670	0.258053
C	2.087113	-5.151636	0.873606
C	0.092860	-5.351121	-0.647534
C	3.094403	-2.956116	-0.969574
C	-0.514208	-2.422256	0.045786
C	3.803628	-2.664507	-2.053288
C	-2.222206	-1.174826	1.118887
C	-2.109496	0.258487	0.685385
C	-1.913967	1.247922	1.640606
C	-2.188180	0.609766	-0.658097
C	-1.788921	2.575947	1.260704
C	-2.058768	1.938949	-1.029268
C	-1.855725	2.929239	-0.081169
C	-2.086854	4.733277	2.183024
C	-3.402774	4.954966	1.794377
C	-1.282321	5.792017	2.578501
C	-3.903796	6.247236	1.800659
C	-1.800026	7.078070	2.589593
C	-3.108945	7.313335	2.196724
H	1.156240	-3.231876	-1.897128
H	1.357549	-2.600954	1.121476
H	2.653221	-5.922764	0.348631
H	2.802672	-4.485460	1.354073
H	1.517814	-5.638254	1.666979
H	-0.550489	-4.854067	-1.368710
H	0.567961	-6.195008	-1.150258
H	-0.538379	-5.754182	0.146961
H	3.618311	-2.894402	-0.023721
H	-2.907217	-1.727783	0.475288
H	-2.590665	-1.236180	2.142661
H	-1.855821	0.994211	2.692372
H	-2.341197	-0.153483	-1.408601
H	-2.111689	2.212056	-2.074761
H	-1.750014	3.962266	-0.386156
H	-4.032857	4.127832	1.493498
H	-0.260917	5.600670	2.880170
H	-4.928566	6.418445	1.498418
H	-1.170977	7.901139	2.901808
H	-3.507992	8.318478	2.201497

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	1.717423
Cl2	C13	1.720281
O3	C12	1.333081
O3	C14	1.431951
O4	C12	1.203250
O5	C21	1.364453
O5	C18	1.362418
C6	C8	1.514224
C6	C9	1.510407
C6	C7	1.502285
C6	C10	1.509986
C7	C8	1.513859
C7	H27	1.083822
C7	C11	1.467947
C8	H28	1.084409
C8	C12	1.482064
C9	H30	1.089341
C9	H29	1.091199
C9	H31	1.091027
C10	H33	1.091145
C10	H32	1.086764
C10	H34	1.091853
C11	H35	1.083017
C11	C13	1.327581
C14	C15	1.501670
C14	H37	1.089789
C14	H36	1.090514
C15	C16	1.389122
C15	C17	1.390875
C16	C18	1.386944
C16	H38	1.083495
C17	C19	1.386089
C17	H39	1.081305
C18	C20	1.389209
C19	C20	1.385927
C19	H40	1.081870
C20	H41	1.082283
C21	C23	1.387302
C21	C22	1.389906
C22	C24	1.386010
C22	H42	1.082443
C23	C25	1.386389
C23	H43	1.082074
C24	H44	1.082042
C24	C26	1.387524
C25	H45	1.081954
C25	C26	1.386710
C26	H46	1.081468

Total SCF energy

	Value	Units
Total Energy	-1958.42689834	Eh
Nuclear Repulsion	2388.54627914	Eh
Electronic Energy	-4346.97317748	Eh
One Electron Energy	-7430.31972466	Eh
Two Electron Energy	3083.34654718	Eh
Potential Energy	-3911.04438180	Eh
Kinetic Energy	1952.61748346	Eh
Virial Ratio	2.00297519
Dispersion correction	-0.020967108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.52656	26.02491	-0.50165
y	2.15890	-2.15247	0.00643
z	19.26830	-18.47590	0.79240
μ [Debye]			2.38387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42689834	Eh
Final Single Point Energy	-1958.44786545
Nuclear Repulsion	2388.54627914	Eh
Dispersion correction	-0.020967108	Eh

Report data

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