Permethrin_trans_CONF266_gas

Title:	Permethrin_trans_CONF266_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461194
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_CONF266_gas
Cl	3.049101	-1.679445	-3.299957
Cl	5.155406	-1.288517	-1.366735
O	-1.319029	-2.144284	1.311571
O	-1.462979	-2.532186	-0.887675
O	-1.082875	3.026735	1.694795
C	1.057052	-4.315810	-0.359578
C	1.478661	-2.983060	-0.906680
C	0.554649	-3.045885	0.292725
C	2.039069	-5.131934	0.447573
C	0.143742	-5.167783	-1.207114
C	2.837821	-2.456653	-0.731425
C	-0.836312	-2.559910	0.137751
C	3.573203	-1.887011	-1.678071
C	-2.616262	-1.545650	1.302851
C	-2.572468	-0.144328	0.763811
C	-1.889778	0.838169	1.471947
C	-3.192965	0.181215	-0.433938
C	-1.822272	2.131749	0.980703
C	-3.130548	1.481065	-0.913475
C	-2.443915	2.462285	-0.218568
C	-1.487294	4.325494	1.796008
C	-2.815391	4.674692	2.011230
C	-0.504933	5.303222	1.733465
C	-3.151389	6.011853	2.153902
C	-0.854198	6.635745	1.888470
C	-2.177253	6.997716	2.092906
H	0.986011	-2.701390	-1.830420
H	0.998983	-2.818126	1.255410
H	2.717986	-5.674561	-0.212059
H	2.646659	-4.530499	1.122796
H	1.509427	-5.865393	1.057165
H	0.742803	-5.806511	-1.858125
H	-0.469051	-5.818494	-0.580498
H	-0.522617	-4.582477	-1.834477
H	3.290425	-2.523236	0.250202
H	-3.322025	-2.158568	0.739389
H	-2.924637	-1.548898	2.348366
H	-1.397158	0.604062	2.408255
H	-3.707696	-0.583674	-0.999507
H	-3.607903	1.732436	-1.851212
H	-2.387565	3.469904	-0.609277
H	-3.581071	3.911771	2.069740
H	0.524636	5.013810	1.568851
H	-4.185851	6.281868	2.320588
H	-0.084827	7.395037	1.840504
H	-2.447188	8.038745	2.206529

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	1.717056
Cl2	C13	1.720027
O3	C14	1.428724
O3	C12	1.335520
O4	C12	1.202073
O5	C18	1.362951
O5	C21	1.364028
C6	C9	1.510599
C6	C8	1.513479
C6	C10	1.509407
C6	C7	1.501099
C7	C8	1.515361
C7	C11	1.468038
C7	H27	1.084130
C8	H28	1.084467
C8	C12	1.481540
C9	H30	1.089411
C9	H29	1.091094
C9	H31	1.090910
C10	H32	1.091175
C10	H34	1.086371
C10	H33	1.091599
C11	C13	1.327184
C11	H35	1.082994
C14	C15	1.502060
C14	H37	1.090049
C14	H36	1.091448
C15	C16	1.390260
C15	C17	1.387659
C16	H38	1.083584
C16	C18	1.385362
C17	C19	1.386889
C17	H39	1.081606
C18	C20	1.390664
C19	H40	1.081853
C19	C20	1.384613
C20	H41	1.082185
C21	C22	1.390001
C21	C23	1.387407
C22	C24	1.386091
C22	H42	1.082468
C23	C25	1.386229
C23	H43	1.082067
C24	C26	1.387295
C24	H44	1.082037
C25	H45	1.082015
C25	C26	1.386828
C26	H46	1.081442

Total SCF energy

	Value	Units
Total Energy	-1958.42628902	Eh
Nuclear Repulsion	2433.08558462	Eh
Electronic Energy	-4391.51187364	Eh
One Electron Energy	-7519.55024010	Eh
Two Electron Energy	3128.03836646	Eh
Potential Energy	-3911.05532688	Eh
Kinetic Energy	1952.62903786	Eh
Virial Ratio	2.00296895
Dispersion correction	-0.021290345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.33959	24.78035	-0.55924
y	-3.78039	3.58318	-0.19721
z	14.89676	-14.16779	0.72897
μ [Debye]			2.38852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42628902	Eh
Final Single Point Energy	-1958.44757937
Nuclear Repulsion	2433.08558462	Eh
Dispersion correction	-0.021290345	Eh

Report data

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