Permethrin_trans_CONF63_gas

Title:	Permethrin_trans_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417931
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_CONF63_gas
Cl	3.412547	-3.970953	1.485028
Cl	4.689340	-4.805202	-0.964747
O	-1.688328	-1.463703	-1.625287
O	-1.053963	-1.752648	0.501493
O	-2.396371	3.437874	-0.614443
C	1.622879	-0.609968	-0.789581
C	1.749855	-2.047131	-0.365067
C	0.590000	-1.624723	-1.234024
C	2.528200	-0.064634	-1.868139
C	1.286034	0.410352	0.270933
C	2.774462	-2.940908	-0.919253
C	-0.775740	-1.630488	-0.659352
C	3.518859	-3.788286	-0.219394
C	-3.044094	-1.352853	-1.210546
C	-3.328743	-0.071021	-0.476772
C	-2.714024	1.116110	-0.859397
C	-4.231075	-0.061574	0.576681
C	-2.998773	2.290319	-0.183541
C	-4.523722	1.123245	1.236076
C	-3.908693	2.306456	0.865917
C	-1.686710	4.194711	0.269637
C	-1.619450	5.557975	0.013142
C	-1.013876	3.649775	1.357294
C	-0.873134	6.375638	0.845694
C	-0.275188	4.483276	2.184426
C	-0.200706	5.845420	1.937587
H	1.483201	-2.233625	0.668860
H	0.634686	-1.890280	-2.284843
H	2.711278	-0.774212	-2.674162
H	2.086629	0.826649	-2.316174
H	3.495644	0.217653	-1.450234
H	0.676306	0.002181	1.073691
H	2.205057	0.795778	0.714923
H	0.750287	1.258230	-0.160977
H	2.944040	-2.925267	-1.988816
H	-3.617229	-1.395997	-2.137952
H	-3.332900	-2.210582	-0.598374
H	-2.003891	1.140177	-1.676798
H	-4.698582	-0.984796	0.894984
H	-5.230395	1.123066	2.055151
H	-4.128677	3.230565	1.384700
H	-2.148289	5.965802	-0.838374
H	-1.059444	2.587476	1.560640
H	-0.824665	7.437147	0.641601
H	0.248733	4.056605	3.029710
H	0.376834	6.487702	2.588326

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	1.717476
Cl2	C13	1.720376
O3	C12	1.339278
O3	C14	1.422111
O4	C12	1.199955
O5	C18	1.365814
O5	C21	1.363091
C6	C9	1.510060
C6	C7	1.503919
C6	C8	1.514627
C6	C10	1.509704
C7	C11	1.468257
C7	H27	1.083923
C7	C8	1.509562
C8	C12	1.481731
C8	H28	1.084776
C9	H30	1.090920
C9	H31	1.090999
C9	H29	1.089354
C10	H32	1.087563
C10	H34	1.092002
C10	H33	1.091001
C11	C13	1.327396
C11	H35	1.083036
C14	C15	1.504175
C14	H36	1.091067
C14	H37	1.092640
C15	C17	1.387103
C15	C16	1.390526
C16	H38	1.083057
C16	C18	1.384424
C17	C19	1.387170
C17	H39	1.082690
C18	C20	1.389092
C19	H40	1.081790
C19	C20	1.383932
C20	H41	1.082361
C21	C22	1.388813
C21	C23	1.390201
C22	H42	1.082161
C22	C24	1.385173
C23	H43	1.082546
C23	C25	1.387275
C24	H44	1.082037
C24	C26	1.387631
C25	H45	1.082149
C25	C26	1.386331
C26	H46	1.081453

Total SCF energy

	Value	Units
Total Energy	-1958.42576938	Eh
Nuclear Repulsion	2492.71938161	Eh
Electronic Energy	-4451.14515099	Eh
One Electron Energy	-7638.50620703	Eh
Two Electron Energy	3187.36105605	Eh
Potential Energy	-3911.04611325	Eh
Kinetic Energy	1952.62034387	Eh
Virial Ratio	2.00297315
Dispersion correction	-0.023606588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.38022	18.95686	-0.42336
y	33.36077	-32.70547	0.65530
z	-2.07802	1.63302	-0.44500
μ [Debye]			2.28291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42576938	Eh
Final Single Point Energy	-1958.44937596
Nuclear Repulsion	2492.71938161	Eh
Dispersion correction	-0.023606588	Eh

Report data

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