Permethrin_cis_CONF90_gas

Title:	Permethrin_cis_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411271
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_CONF90_gas
Cl	-1.605908	1.010516	2.674971
Cl	-2.166163	-1.215951	0.928397
O	1.121145	3.235047	-0.466281
O	-0.174420	1.951871	-1.756759
O	2.709923	-2.409108	-0.956865
C	-2.546525	3.722820	-0.894746
C	-2.330743	2.795828	0.258342
C	-1.158686	3.598171	-0.317395
C	-3.248919	5.023341	-0.573436
C	-2.892335	3.205305	-2.269874
C	-2.367267	1.328787	0.119900
C	-0.060277	2.836711	-0.952879
C	-2.085407	0.490127	1.107989
C	2.242398	2.416639	-0.790303
C	2.166693	1.074672	-0.113689
C	2.430081	-0.081858	-0.832202
C	1.829663	0.984067	1.232462
C	2.384523	-1.318796	-0.205795
C	1.769439	-0.256759	1.845472
C	2.054278	-1.414213	1.139428
C	2.013238	-3.572780	-0.810919
C	0.637842	-3.598158	-0.611609
C	2.729812	-4.755833	-0.923546
C	-0.010348	-4.819775	-0.517525
C	2.065695	-5.969592	-0.838715
C	0.695229	-6.009059	-0.629428
H	-2.658390	3.159186	1.226680
H	-0.822300	4.421670	0.301717
H	-2.971699	5.800481	-1.287391
H	-4.331635	4.896407	-0.621990
H	-3.003272	5.388204	0.424752
H	-3.970845	3.054436	-2.342305
H	-2.613797	3.941867	-3.024811
H	-2.396377	2.276873	-2.533237
H	-2.637929	0.891935	-0.831642
H	2.342715	2.300902	-1.871584
H	3.103827	2.981168	-0.431714
H	2.658466	-0.033212	-1.889718
H	1.602345	1.875656	1.802135
H	1.500600	-0.327331	2.890761
H	2.012723	-2.377459	1.630775
H	0.076197	-2.676259	-0.530573
H	3.799579	-4.717452	-1.082103
H	-1.081053	-4.837738	-0.361547
H	2.627538	-6.889838	-0.930397
H	0.180717	-6.957597	-0.556559

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	1.719348
Cl2	C13	1.717404
O3	C14	1.425479
O3	C12	1.338360
O4	C12	1.200914
O5	C21	1.364112
O5	C18	1.363368
C6	C10	1.509431
C6	C8	1.508300
C6	C9	1.512598
C6	C7	1.495155
C7	C11	1.474011
C7	H27	1.084924
C7	C8	1.532627
C8	C12	1.479920
C8	H28	1.083792
C9	H30	1.091212
C9	H31	1.090801
C9	H29	1.091114
C10	H33	1.090888
C10	H32	1.091417
C10	H34	1.085044
C11	C13	1.326317
C11	H35	1.081448
C14	H37	1.090568
C14	H36	1.092075
C14	C15	1.504797
C15	C17	1.390655
C15	C16	1.386793
C16	H38	1.082989
C16	C18	1.387255
C17	H39	1.082188
C17	C19	1.385300
C18	C20	1.388449
C19	H40	1.081612
C19	C20	1.385399
C20	H41	1.082124
C21	C22	1.389994
C21	C23	1.387724
C22	H42	1.082548
C22	C24	1.386128
C23	H43	1.082134
C23	C25	1.386167
C24	H44	1.082156
C24	C26	1.387356
C25	H45	1.082093
C25	C26	1.386916
C26	H46	1.081553

Total SCF energy

	Value	Units
Total Energy	-1958.42241494	Eh
Nuclear Repulsion	2645.03238837	Eh
Electronic Energy	-4603.45480331	Eh
One Electron Energy	-7943.72997649	Eh
Two Electron Energy	3340.27517318	Eh
Potential Energy	-3911.04466791	Eh
Kinetic Energy	1952.62225296	Eh
Virial Ratio	2.00297045
Dispersion correction	-0.026634971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81250	0.43622	-0.37628
y	11.83772	-10.93974	0.89799
z	-14.27350	14.45940	0.18590
μ [Debye]			2.51950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42241494	Eh
Final Single Point Energy	-1958.44904991
Nuclear Repulsion	2645.03238837	Eh
Dispersion correction	-0.026634971	Eh

Report data

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