Permethrin_cis_CONF197_gas

Title:	Permethrin_cis_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411340
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF197_gas
Cl	-4.481243	-0.227972	0.001959
Cl	-3.485313	-0.262132	-2.701622
O	1.162166	2.489477	0.891972
O	0.170842	2.701833	-1.099960
O	3.636461	-2.225187	1.532096
C	-2.301594	3.619861	0.554983
C	-2.454978	2.133591	0.422047
C	-1.135530	2.726436	0.913173
C	-3.002692	4.262361	1.729282
C	-2.274111	4.508188	-0.664373
C	-2.571727	1.466550	-0.880582
C	0.099468	2.641146	0.101098
C	-3.401172	0.464834	-1.145413
C	2.434325	2.289799	0.265874
C	2.634324	0.849464	-0.110327
C	3.016877	-0.063981	0.865297
C	2.412947	0.410028	-1.409923
C	3.193645	-1.400136	0.542277
C	2.588676	-0.929262	-1.723852
C	2.982645	-1.841206	-0.758877
C	3.156646	-3.497925	1.635757
C	1.817791	-3.809582	1.430376
C	4.057246	-4.481411	2.018913
C	1.391179	-5.116795	1.607243
C	3.613866	-5.781644	2.202724
C	2.281964	-6.107198	1.994158
H	-3.021450	1.659956	1.215296
H	-0.958617	2.599218	1.974608
H	-3.031387	3.607139	2.600667
H	-2.498846	5.184525	2.023691
H	-4.032584	4.512394	1.469583
H	-3.296402	4.749709	-0.959388
H	-1.767726	5.446597	-0.432526
H	-1.772481	4.072047	-1.521977
H	-1.941382	1.798215	-1.693444
H	2.544536	2.943113	-0.600540
H	3.161236	2.595292	1.017905
H	3.189689	0.258383	1.885295
H	2.097579	1.110655	-2.170532
H	2.422008	-1.270175	-2.736966
H	3.128515	-2.881923	-1.017810
H	1.111816	-3.041978	1.140657
H	5.095406	-4.220265	2.176605
H	0.348444	-5.357686	1.447798
H	4.318298	-6.544998	2.505658
H	1.940018	-7.123632	2.133834

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	1.721336
Cl2	C13	1.719693
O3	C12	1.333346
O3	C14	1.431872
O4	C12	1.204706
O5	C18	1.362548
O5	C21	1.364122
C6	C9	1.511067
C6	C8	1.512023
C6	C10	1.508877
C6	C7	1.500066
C7	H27	1.083727
C7	C11	1.468134
C7	C8	1.527617
C8	C12	1.480527
C8	H28	1.083571
C9	H30	1.091295
C9	H31	1.091163
C9	H29	1.090620
C10	H34	1.085051
C10	H32	1.091075
C10	H33	1.091233
C11	C13	1.327234
C11	H35	1.080778
C14	C15	1.502029
C14	H37	1.089622
C14	H36	1.090706
C15	C16	1.390169
C15	C17	1.389626
C16	C18	1.385965
C16	H38	1.083595
C17	H39	1.081139
C17	C19	1.386770
C18	C20	1.389988
C19	H40	1.081850
C19	C20	1.384930
C20	H41	1.082320
C21	C22	1.389908
C21	C23	1.387492
C22	C24	1.386393
C22	H42	1.082383
C23	H43	1.082054
C23	C25	1.385994
C24	C26	1.387119
C24	H44	1.082011
C25	C26	1.386884
C25	H45	1.081990
C26	H46	1.081469

Total SCF energy

	Value	Units
Total Energy	-1958.42585328	Eh
Nuclear Repulsion	2478.89708730	Eh
Electronic Energy	-4437.32294059	Eh
One Electron Energy	-7611.14012100	Eh
Two Electron Energy	3173.81718041	Eh
Potential Energy	-3911.04574238	Eh
Kinetic Energy	1952.61988910	Eh
Virial Ratio	2.00297342
Dispersion correction	-0.021687493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.26184	-16.02708	0.23476
y	12.30481	-11.89589	0.40892
z	11.34524	-10.75840	0.58684
μ [Debye]			1.91347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42585328	Eh
Final Single Point Energy	-1958.44754078
Nuclear Repulsion	2478.8970873	Eh
Dispersion correction	-0.021687493	Eh

Report data

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