Permethrin_cis_CONF175_gas

Title:	Permethrin_cis_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461013
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_CONF175_gas
Cl	-5.074530	0.856805	-2.081429
Cl	-3.280460	1.888401	-4.087294
O	0.465166	1.218443	1.328334
O	0.067202	2.573541	-0.407831
O	3.822476	-3.238331	0.541209
C	-2.722092	2.930320	0.946170
C	-2.902892	1.811212	-0.036811
C	-1.742333	1.775562	0.950981
C	-3.683221	2.967079	2.110704
C	-2.324392	4.306145	0.471436
C	-2.704355	2.000957	-1.480282
C	-0.332406	1.918959	0.522272
C	-3.572454	1.629375	-2.412838
C	1.876432	1.235698	1.079477
C	2.299962	0.083705	0.212854
C	2.837886	-1.052790	0.803293
C	2.167193	0.143000	-1.171774
C	3.234164	-2.127115	0.015655
C	2.564061	-0.933643	-1.947553
C	3.093584	-2.073102	-1.362483
C	3.385111	-3.747444	1.729294
C	2.033281	-3.865391	2.030376
C	4.346287	-4.203141	2.619904
C	1.653650	-4.435260	3.235336
C	3.951529	-4.779809	3.817316
C	2.606244	-4.893699	4.133915
H	-3.687564	1.107145	0.215038
H	-1.869390	1.068181	1.762028
H	-4.588522	3.513255	1.841107
H	-3.982795	1.967925	2.428820
H	-3.233643	3.468565	2.969477
H	-3.214921	4.848678	0.150711
H	-1.870976	4.870268	1.288124
H	-1.620801	4.303380	-0.354793
H	-1.797380	2.478719	-1.823261
H	2.173230	2.187727	0.638553
H	2.335514	1.157806	2.064748
H	2.955757	-1.097606	1.879681
H	1.759268	1.028572	-1.638913
H	2.460011	-0.888352	-3.023401
H	3.407203	-2.915362	-1.964936
H	1.283210	-3.519658	1.330670
H	5.394229	-4.108258	2.367480
H	0.600858	-4.528381	3.467068
H	4.703935	-5.136021	4.508459
H	2.301781	-5.339383	5.071055

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	1.721316
Cl2	C13	1.719348
O3	C12	1.332884
O3	C14	1.433143
O4	C12	1.205511
O5	C21	1.364562
O5	C18	1.362762
C6	C10	1.508785
C6	C9	1.510384
C6	C8	1.514403
C6	C7	1.500448
C7	H27	1.083904
C7	C8	1.524435
C7	C11	1.469363
C8	C12	1.480624
C8	H28	1.083664
C9	H30	1.090528
C9	H31	1.091375
C9	H29	1.091128
C10	H33	1.091238
C10	H32	1.090985
C10	H34	1.085220
C11	H35	1.080969
C11	C13	1.327151
C14	H36	1.090350
C14	H37	1.089763
C14	C15	1.502498
C15	C17	1.392242
C15	C16	1.389101
C16	H38	1.083750
C16	C18	1.389814
C17	H39	1.081138
C17	C19	1.385098
C18	C20	1.386342
C19	C20	1.386026
C19	H40	1.081816
C20	H41	1.081993
C21	C22	1.389966
C21	C23	1.387337
C22	C24	1.385929
C22	H42	1.082463
C23	H43	1.082083
C23	C25	1.386425
C24	C26	1.387460
C24	H44	1.082008
C25	H45	1.081980
C25	C26	1.386722
C26	H46	1.081464

Total SCF energy

	Value	Units
Total Energy	-1958.42564846	Eh
Nuclear Repulsion	2445.91274406	Eh
Electronic Energy	-4404.33839252	Eh
One Electron Energy	-7544.98176668	Eh
Two Electron Energy	3140.64337416	Eh
Potential Energy	-3911.03572295	Eh
Kinetic Energy	1952.61007449	Eh
Virial Ratio	2.00297836
Dispersion correction	-0.021564830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.80840	-15.73920	0.06920
y	1.55091	-1.52894	0.02197
z	29.08045	-27.74422	1.33623
μ [Debye]			3.40143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42564846	Eh
Final Single Point Energy	-1958.44721329
Nuclear Repulsion	2445.91274406	Eh
Dispersion correction	-0.021564830	Eh

Report data

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