Permethrin_cis_CONF295_gas

Title:	Permethrin_cis_CONF295_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461046
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF295_gas
Cl	-5.696469	1.086550	0.299536
Cl	-5.374767	1.295775	-2.557319
O	0.865440	1.104555	-0.117359
O	-0.464663	1.935976	-1.703949
O	4.103071	-2.566605	1.647239
C	-1.914507	3.197431	0.790360
C	-2.698662	1.968462	0.432894
C	-1.187616	1.883431	0.590131
C	-2.012448	3.673197	2.220483
C	-1.772428	4.327277	-0.198711
C	-3.372240	1.816064	-0.864307
C	-0.268282	1.657813	-0.548493
C	-4.639447	1.449684	-1.010374
C	1.880062	0.856776	-1.092559
C	3.083358	0.319409	-0.377819
C	3.003049	-0.895403	0.295554
C	4.280178	1.021802	-0.390257
C	4.121736	-1.403877	0.939357
C	5.392077	0.510455	0.264249
C	5.321512	-0.701653	0.925791
C	3.324784	-3.613927	1.246445
C	2.665733	-4.328159	2.236021
C	3.233346	-4.004428	-0.084147
C	1.911577	-5.439140	1.891393
C	2.465882	-5.110085	-0.415509
C	1.802241	-5.831621	0.565934
H	-3.229671	1.514621	1.261690
H	-0.856711	1.401162	1.502371
H	-2.872328	4.332878	2.346973
H	-2.124673	2.845336	2.921303
H	-1.118343	4.230250	2.505710
H	-2.634127	4.991555	-0.118110
H	-0.881061	4.915335	0.026287
H	-1.698767	4.003847	-1.232511
H	-2.814731	2.012959	-1.769101
H	1.511482	0.141345	-1.832716
H	2.125944	1.777414	-1.626376
H	2.066606	-1.439649	0.316767
H	4.345374	1.970277	-0.908206
H	6.324243	1.059365	0.254558
H	6.183839	-1.110737	1.435417
H	2.753323	-4.013524	3.267596
H	3.758340	-3.455087	-0.854912
H	1.401041	-5.995250	2.666245
H	2.393926	-5.412039	-1.451955
H	1.208080	-6.694867	0.299182

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	1.721925
Cl2	C13	1.719716
O3	C12	1.333153
O3	C14	1.428939
O4	C12	1.204582
O5	C18	1.361390
O5	C21	1.365009
C6	C7	1.501015
C6	C9	1.510363
C6	C10	1.508310
C6	C8	1.514945
C7	C8	1.521583
C7	H27	1.083903
C7	C11	1.469579
C8	H28	1.083634
C8	C12	1.480724
C9	H31	1.091369
C9	H29	1.091134
C9	H30	1.090457
C10	H33	1.091316
C10	H34	1.085714
C10	H32	1.091003
C11	C13	1.327171
C11	H35	1.080850
C14	H36	1.093401
C14	C15	1.499179
C14	H37	1.092242
C15	C17	1.387764
C15	C16	1.391276
C16	C18	1.387259
C16	H38	1.083319
C17	H39	1.082648
C17	C19	1.387866
C18	C20	1.390239
C19	H40	1.081818
C19	C20	1.382687
C20	H41	1.081978
C21	C22	1.386988
C21	C23	1.389722
C22	H42	1.082042
C22	C24	1.386289
C23	C25	1.386102
C23	H43	1.082346
C24	C26	1.386664
C24	H44	1.081804
C25	C26	1.387178
C25	H45	1.081931
C26	H46	1.081378

Total SCF energy

	Value	Units
Total Energy	-1958.42555371	Eh
Nuclear Repulsion	2412.40821720	Eh
Electronic Energy	-4370.83377091	Eh
One Electron Energy	-7477.86082468	Eh
Two Electron Energy	3107.02705377	Eh
Potential Energy	-3911.03677034	Eh
Kinetic Energy	1952.61121663	Eh
Virial Ratio	2.00297772
Dispersion correction	-0.020792768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.15040	-29.28186	0.86854
y	3.63999	-3.54054	0.09945
z	10.84928	-10.23931	0.60997
μ [Debye]			2.70951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42555371	Eh
Final Single Point Energy	-1958.44634648
Nuclear Repulsion	2412.4082172	Eh
Dispersion correction	-0.020792768	Eh

Report data

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