Permethrin_cis_CONF96_gas

Title:	Permethrin_cis_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418086
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_CONF96_gas
Cl	-0.844891	0.228407	1.393748
Cl	-2.618612	-1.458459	-0.141452
O	1.020712	3.073296	-0.392054
O	-0.318417	1.805306	-1.660319
O	2.527688	-2.439406	-1.063077
C	-2.568684	3.729179	-0.658517
C	-2.537817	2.592102	0.306888
C	-1.247841	3.314595	-0.042312
C	-3.130137	5.041872	-0.164934
C	-2.856716	3.469600	-2.116479
C	-2.826911	1.205873	-0.117803
C	-0.174723	2.631555	-0.800348
C	-2.184263	0.136321	0.326339
C	2.170742	2.409785	-0.915397
C	2.394448	1.091634	-0.231253
C	2.319714	-0.096111	-0.944170
C	2.653984	1.055931	1.134622
C	2.536352	-1.306281	-0.303103
C	2.849207	-0.158257	1.772045
C	2.797687	-1.346219	1.059433
C	1.738842	-3.491591	-0.702011
C	2.157375	-4.753584	-1.102593
C	0.544943	-3.332364	-0.011167
C	1.375124	-5.858478	-0.808673
C	-0.223757	-4.448709	0.280415
C	0.184084	-5.714452	-0.111459
H	-2.885662	2.815215	1.312844
H	-0.873658	3.971905	0.733585
H	-4.212796	5.071486	-0.299493
H	-2.924890	5.203169	0.894074
H	-2.703695	5.880540	-0.717233
H	-3.935265	3.486577	-2.285201
H	-2.418428	4.254265	-2.734948
H	-2.471656	2.518062	-2.471891
H	-3.648476	1.041869	-0.804743
H	2.091794	2.283709	-1.996610
H	2.996516	3.092473	-0.713360
H	2.085936	-0.088530	-2.000994
H	2.704609	1.977443	1.701174
H	3.055421	-0.184097	2.833867
H	2.962330	-2.293228	1.556960
H	3.087788	-4.859208	-1.644892
H	0.206804	-2.350054	0.288688
H	1.704381	-6.839958	-1.123515
H	-1.155553	-4.317071	0.814727
H	-0.422397	-6.579849	0.118502

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	1.715156
Cl2	C13	1.717792
O3	C14	1.427131
O3	C12	1.338247
O4	C12	1.201202
O5	C21	1.363723
O5	C18	1.364407
C6	C10	1.508641
C6	C8	1.515327
C6	C9	1.510634
C6	C7	1.491946
C7	C11	1.478367
C7	H27	1.087531
C7	C8	1.519202
C8	C12	1.480792
C8	H28	1.083552
C9	H29	1.091391
C9	H30	1.090707
C9	H31	1.090986
C10	H32	1.091798
C10	H33	1.091008
C10	H34	1.086284
C11	H35	1.083399
C11	C13	1.324462
C14	H37	1.090314
C14	H36	1.091398
C14	C15	1.501872
C15	C17	1.390773
C15	C16	1.387290
C16	H38	1.082399
C16	C18	1.386510
C17	H39	1.082926
C17	C19	1.385162
C18	C20	1.387946
C19	H40	1.081969
C19	C20	1.386263
C20	H41	1.082343
C21	C23	1.388529
C21	C22	1.388619
C22	H42	1.082087
C22	C24	1.385315
C23	H43	1.081288
C23	C25	1.386415
C24	C26	1.387598
C24	H44	1.082053
C25	C26	1.386364
C25	H45	1.082156
C26	H46	1.081487

Total SCF energy

	Value	Units
Total Energy	-1958.42179580	Eh
Nuclear Repulsion	2689.55893297	Eh
Electronic Energy	-4647.98072877	Eh
One Electron Energy	-8033.07334460	Eh
Two Electron Energy	3385.09261583	Eh
Potential Energy	-3911.06535071	Eh
Kinetic Energy	1952.64355491	Eh
Virial Ratio	2.00295919
Dispersion correction	-0.027543287	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.38716	1.01478	-0.37237
y	16.39925	-15.27435	1.12490
z	-5.31099	5.81365	0.50266
μ [Debye]			3.27164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4217958	Eh
Final Single Point Energy	-1958.44933909
Nuclear Repulsion	2689.55893297	Eh
Dispersion correction	-0.027543287	Eh

Report data

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