Permethrin_trans_CONF375_gas

Title:	Permethrin_trans_CONF375_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461212
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_CONF375_gas
Cl	0.955230	0.298275	-1.086218
Cl	3.829577	0.534854	-1.282499
O	-1.324278	-1.555023	1.583386
O	-1.538578	-2.828902	-0.244870
O	-1.254834	3.312729	-0.303780
C	1.380262	-3.769183	0.447703
C	1.409527	-2.651167	-0.537667
C	0.614792	-2.495052	0.742946
C	2.594448	-4.004463	1.315112
C	0.653793	-5.039596	0.079730
C	2.589675	-1.786981	-0.756728
C	-0.851583	-2.346284	0.615650
C	2.477177	-0.489399	-1.011702
C	-2.658023	-1.069054	1.427018
C	-2.707216	0.004989	0.377127
C	-1.972188	1.172395	0.574639
C	-3.429988	-0.171054	-0.791048
C	-1.967354	2.157832	-0.401025
C	-3.427234	0.826354	-1.757516
C	-2.701185	1.986963	-1.571751
C	-0.669169	3.639725	0.890328
C	0.694490	3.450601	1.050644
C	-1.434935	4.190619	1.907994
C	1.295952	3.826375	2.243231
C	-0.823798	4.557240	3.096932
C	0.541353	4.375673	3.268742
H	0.786597	-2.797148	-1.416655
H	1.060762	-1.859400	1.499031
H	3.094801	-3.077598	1.597812
H	2.312805	-4.518329	2.235228
H	3.322202	-4.632587	0.797311
H	0.289749	-5.548022	0.974150
H	-0.196679	-4.864349	-0.573684
H	1.336887	-5.720603	-0.430957
H	3.583642	-2.217584	-0.732538
H	-3.348247	-1.881262	1.192282
H	-2.921757	-0.669972	2.406749
H	-1.396669	1.295049	1.483803
H	-3.976264	-1.090030	-0.955561
H	-3.989540	0.692456	-2.672000
H	-2.689157	2.763588	-2.325192
H	1.275723	3.015930	0.248201
H	-2.497979	4.335732	1.763849
H	2.361082	3.684489	2.369573
H	-1.417619	4.990726	3.890704
H	1.015192	4.666830	4.196567

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	1.715315
Cl2	C13	1.717967
O3	C14	1.428108
O3	C12	1.336431
O4	C12	1.202238
O5	C21	1.369607
O5	C18	1.360488
C6	C9	1.510630
C6	C8	1.515428
C6	C7	1.490560
C6	C10	1.509010
C7	H27	1.087185
C7	C8	1.515238
C7	C11	1.479038
C8	H28	1.083793
C8	C12	1.479389
C9	H29	1.090574
C9	H31	1.091917
C9	H30	1.090869
C10	H32	1.091335
C10	H34	1.091416
C10	H33	1.086722
C11	C13	1.327172
C11	H35	1.083501
C14	C15	1.502751
C14	H37	1.090273
C14	H36	1.091417
C15	C17	1.384927
C15	C16	1.393597
C16	C18	1.386733
C16	H38	1.082980
C17	C19	1.388845
C17	H39	1.081665
C18	C20	1.392230
C19	C20	1.381546
C19	H40	1.081849
C20	H41	1.082111
C21	C23	1.387633
C21	C22	1.386014
C22	C24	1.387525
C22	H42	1.081982
C23	H43	1.082542
C23	C25	1.386172
C24	H44	1.081941
C24	C26	1.386658
C25	H45	1.081946
C25	C26	1.387848
C26	H46	1.081737

Total SCF energy

	Value	Units
Total Energy	-1958.42329788	Eh
Nuclear Repulsion	2665.01407611	Eh
Electronic Energy	-4623.43737399	Eh
One Electron Energy	-7983.67080026	Eh
Two Electron Energy	3360.23342627	Eh
Potential Energy	-3911.05731884	Eh
Kinetic Energy	1952.63402096	Eh
Virial Ratio	2.00296486
Dispersion correction	-0.026300543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.39381	8.73538	0.34157
y	-16.83966	16.45574	-0.38392
z	14.36619	-13.49253	0.87366
μ [Debye]			2.57631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42329788	Eh
Final Single Point Energy	-1958.44959842
Nuclear Repulsion	2665.01407611	Eh
Dispersion correction	-0.026300543	Eh

Report data

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