Permethrin_trans_CONF21_gas

Title:	Permethrin_trans_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461179
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF21_gas
Cl	1.316977	0.379964	1.847237
Cl	4.168281	0.608563	1.460471
O	-1.424124	-1.957450	0.061903
O	-1.127600	-3.534208	1.618092
O	-1.974397	2.978800	-0.611342
C	1.267645	-3.008342	-1.051961
C	1.360566	-1.663012	-0.411995
C	0.744655	-2.812384	0.358801
C	2.513323	-3.854848	-1.164730
C	0.319942	-3.194246	-2.212597
C	2.638016	-1.068121	0.032789
C	-0.685634	-2.828630	0.753141
C	2.701332	-0.150060	0.987816
C	-2.776725	-1.748191	0.450710
C	-3.217819	-0.438557	-0.137229
C	-2.361658	0.656693	-0.096610
C	-4.483293	-0.302351	-0.690223
C	-2.765286	1.871139	-0.631116
C	-4.889271	0.925655	-1.194658
C	-4.034397	2.013089	-1.179897
C	-0.614280	2.849293	-0.658258
C	0.012087	2.046534	-1.605212
C	0.135245	3.594395	0.238008
C	1.396046	1.991008	-1.638860
C	1.520313	3.536526	0.186339
C	2.156666	2.733933	-0.746874
H	0.643520	-0.929011	-0.769598
H	1.362978	-3.258717	1.129171
H	3.084493	-3.587668	-2.056348
H	3.172633	-3.752621	-0.302445
H	2.249006	-4.909868	-1.248453
H	-0.535292	-2.524524	-2.174063
H	0.844441	-3.005618	-3.150916
H	-0.054558	-4.218700	-2.246847
H	3.561583	-1.350011	-0.458524
H	-3.405622	-2.568929	0.096095
H	-2.852678	-1.729899	1.541161
H	-1.377882	0.560273	0.344874
H	-5.153032	-1.152169	-0.732935
H	-5.876497	1.031083	-1.624310
H	-4.337698	2.967667	-1.588903
H	-0.575325	1.473043	-2.311015
H	-0.368026	4.214472	0.968118
H	1.883761	1.366120	-2.375573
H	2.103530	4.114596	0.890534
H	3.236227	2.681966	-0.775883

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	1.713467
Cl2	C13	1.717804
O3	C14	1.422846
O3	C12	1.334965
O4	C12	1.200548
O5	C21	1.367074
O5	C18	1.361179
C6	C7	1.492683
C6	C8	1.517290
C6	C10	1.509893
C6	C9	1.510299
C7	C11	1.477703
C7	C8	1.514770
C7	H27	1.086643
C8	H28	1.083977
C8	C12	1.483743
C9	H31	1.090844
C9	H29	1.092064
C9	H30	1.090264
C10	H33	1.091385
C10	H32	1.086940
C10	H34	1.091297
C11	C13	1.326243
C11	H35	1.083433
C14	H37	1.093246
C14	H36	1.093103
C14	C15	1.501791
C15	C17	1.387724
C15	C16	1.390767
C16	H38	1.082599
C16	C18	1.386900
C17	H39	1.082851
C17	C19	1.388262
C18	C20	1.389947
C19	C20	1.383308
C19	H40	1.081818
C20	H41	1.081895
C21	C23	1.385734
C21	C22	1.390496
C22	H42	1.082637
C22	C24	1.385481
C23	C25	1.387239
C23	H43	1.082053
C24	H44	1.082172
C24	C26	1.387847
C25	H45	1.081757
C25	C26	1.385636
C26	H46	1.081200

Total SCF energy

	Value	Units
Total Energy	-1958.42156613	Eh
Nuclear Repulsion	2714.07791769	Eh
Electronic Energy	-4672.49948382	Eh
One Electron Energy	-8081.10177161	Eh
Two Electron Energy	3408.60228780	Eh
Potential Energy	-3911.04744250	Eh
Kinetic Energy	1952.62587637	Eh
Virial Ratio	2.00296815
Dispersion correction	-0.029546156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.12038	10.39476	0.27438
y	-14.79210	14.68476	-0.10734
z	-19.91171	18.82640	-1.08532
μ [Debye]			2.85849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42156613	Eh
Final Single Point Energy	-1958.45111228
Nuclear Repulsion	2714.07791769	Eh
Dispersion correction	-0.029546156	Eh

Report data

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