Permethrin_trans_CONF54_gas

Title:	Permethrin_trans_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461240
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_CONF54_gas
Cl	3.034430	-4.755751	-0.702973
Cl	5.168438	-3.409421	-2.099456
O	-1.093385	-0.091270	-1.884085
O	-1.197789	-1.860684	-0.516415
O	-3.064236	3.569322	1.139411
C	1.537887	-0.703824	0.481945
C	1.783434	-1.878373	-0.421306
C	0.888630	-0.747740	-0.884900
C	2.608608	0.344507	0.672443
C	0.720167	-0.937999	1.728832
C	3.065775	-2.092895	-1.103026
C	-0.561951	-0.992251	-1.048626
C	3.667091	-3.264241	-1.272097
C	-2.507603	-0.115691	-2.042788
C	-3.217514	0.522836	-0.881064
C	-2.770267	1.739041	-0.379119
C	-4.349490	-0.068521	-0.335611
C	-3.457581	2.352448	0.658005
C	-5.039698	0.561380	0.688398
C	-4.595743	1.771949	1.196063
C	-1.787944	3.725027	1.591209
C	-1.211962	4.979184	1.436764
C	-1.090247	2.704947	2.227505
C	0.064388	5.211635	1.923306
C	0.187617	2.952539	2.706515
C	0.773156	4.200754	2.556478
H	1.250514	-2.779264	-0.139787
H	1.310293	-0.062251	-1.611679
H	3.158011	0.568966	-0.241060
H	2.160527	1.278722	1.015557
H	3.332401	0.022317	1.422973
H	1.385858	-1.167763	2.562391
H	0.157289	-0.040145	1.990197
H	0.013104	-1.757025	1.630096
H	3.573835	-1.230996	-1.517850
H	-2.692239	0.451418	-2.956237
H	-2.866747	-1.134511	-2.200814
H	-1.889072	2.214336	-0.794006
H	-4.689608	-1.026216	-0.708329
H	-5.921429	0.097021	1.109457
H	-5.121761	2.267372	2.001355
H	-1.769683	5.763550	0.942264
H	-1.540781	1.729380	2.359435
H	0.507870	6.191030	1.801494
H	0.724645	2.159852	3.211722
H	1.768949	4.386138	2.935424

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	1.717197
Cl2	C13	1.720361
O3	C14	1.423304
O3	C12	1.338723
O4	C12	1.200714
O5	C18	1.366475
O5	C21	1.362823
C6	C7	1.501906
C6	C10	1.509381
C6	C8	1.513846
C6	C9	1.510540
C7	H27	1.083910
C7	C8	1.514571
C7	C11	1.468046
C8	H28	1.084390
C8	C12	1.480127
C9	H29	1.089364
C9	H31	1.091319
C9	H30	1.091449
C10	H32	1.091218
C10	H33	1.091460
C10	H34	1.086504
C11	H35	1.083085
C11	C13	1.327485
C14	C15	1.503760
C14	H36	1.090913
C14	H37	1.091765
C15	C17	1.388737
C15	C16	1.389652
C16	H38	1.083763
C16	C18	1.387190
C17	C19	1.386274
C17	H39	1.082487
C18	C20	1.386325
C19	C20	1.385748
C19	H40	1.081836
C20	H41	1.081958
C21	C22	1.388711
C21	C23	1.390042
C22	C24	1.385578
C22	H42	1.082041
C23	H43	1.082644
C23	C25	1.386971
C24	H44	1.082002
C24	C26	1.387494
C25	C26	1.386870
C25	H45	1.082583
C26	H46	1.081467

Total SCF energy

	Value	Units
Total Energy	-1958.42636590	Eh
Nuclear Repulsion	2523.22492269	Eh
Electronic Energy	-4481.65128859	Eh
One Electron Energy	-7699.33196878	Eh
Two Electron Energy	3217.68068019	Eh
Potential Energy	-3911.04673439	Eh
Kinetic Energy	1952.62036849	Eh
Virial Ratio	2.00297344
Dispersion correction	-0.024449867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.38214	18.27917	-0.10297
y	27.89430	-27.00947	0.88483
z	15.45522	-15.42769	0.02754
μ [Debye]			2.26532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4263659	Eh
Final Single Point Energy	-1958.45081577
Nuclear Repulsion	2523.22492269	Eh
Dispersion correction	-0.024449867	Eh

Report data

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