Permethrin_cis_CONF279_gas

Title:	Permethrin_cis_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411323
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_CONF279_gas
Cl	-6.045394	2.417474	0.244402
Cl	-5.751764	2.180691	-2.614436
O	0.299015	1.122966	-0.150129
O	-0.791995	2.085173	-1.841335
O	3.618411	-3.604696	-0.301127
C	-1.935957	3.929270	0.420610
C	-2.943509	2.829157	0.257371
C	-1.468610	2.489291	0.430484
C	-1.906680	4.626413	1.760641
C	-1.621211	4.852146	-0.730445
C	-3.660307	2.606129	-1.005381
C	-0.653500	1.905383	-0.658716
C	-4.971721	2.426838	-1.101638
C	1.188245	0.497140	-1.074685
C	2.207113	-0.272415	-0.288928
C	2.445355	-1.603498	-0.591452
C	2.938054	0.341520	0.724536
C	3.417057	-2.319591	0.097914
C	3.897289	-0.380554	1.411784
C	4.150378	-1.710770	1.106324
C	4.062410	-4.537868	0.592441
C	5.137172	-5.330100	0.218487
C	3.427931	-4.736272	1.812438
C	5.576664	-6.331840	1.071136
C	3.883402	-5.734080	2.659282
C	4.956360	-6.535595	2.294269
H	-3.528704	2.612532	1.143567
H	-1.214052	2.096145	1.407664
H	-2.630397	5.442735	1.783526
H	-2.145889	3.949476	2.581572
H	-0.919902	5.049700	1.956147
H	-0.635872	5.301209	-0.595415
H	-1.628547	4.367303	-1.701558
H	-2.352005	5.662005	-0.755654
H	-3.097989	2.585240	-1.928410
H	0.633879	-0.162865	-1.746123
H	1.671543	1.256711	-1.695611
H	1.878112	-2.102932	-1.367592
H	2.758180	1.378114	0.977285
H	4.469406	0.096782	2.196420
H	4.911873	-2.257106	1.647076
H	5.616607	-5.162649	-0.737048
H	2.583752	-4.120574	2.096333
H	6.412626	-6.952353	0.775963
H	3.387409	-5.891080	3.608136
H	5.303327	-7.315826	2.957975

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	1.721826
Cl2	C13	1.719771
O3	C14	1.427302
O3	C12	1.333462
O4	C12	1.204198
O5	C18	1.360615
O5	C21	1.366166
C6	C9	1.510811
C6	C7	1.500685
C6	C10	1.508540
C6	C8	1.513952
C7	C11	1.469042
C7	H27	1.083846
C7	C8	1.523419
C8	H28	1.083626
C8	C12	1.480442
C9	H30	1.090593
C9	H31	1.091387
C9	H29	1.091179
C10	H33	1.085443
C10	H32	1.091230
C10	H34	1.091131
C11	H35	1.081027
C11	C13	1.327109
C14	H37	1.093652
C14	H36	1.092592
C14	C15	1.499240
C15	C16	1.385663
C15	C17	1.392229
C16	C18	1.390043
C16	H38	1.083325
C17	H39	1.082018
C17	C19	1.383413
C18	C20	1.387557
C19	H40	1.082045
C19	C20	1.388105
C20	H41	1.082021
C21	C23	1.389360
C21	C22	1.386574
C22	C24	1.386956
C22	H42	1.082102
C23	C25	1.385720
C23	H43	1.082737
C24	H44	1.082126
C24	C26	1.386487
C25	C26	1.388128
C25	H45	1.082119
C26	H46	1.081505

Total SCF energy

	Value	Units
Total Energy	-1958.42571453	Eh
Nuclear Repulsion	2351.12779765	Eh
Electronic Energy	-4309.55351218	Eh
One Electron Energy	-7355.28348712	Eh
Two Electron Energy	3045.72997494	Eh
Potential Energy	-3911.03701540	Eh
Kinetic Energy	1952.61130088	Eh
Virial Ratio	2.00297776
Dispersion correction	-0.020571322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.38784	-35.21611	1.17173
y	-0.97502	1.01419	0.03917
z	14.76689	-13.56222	1.20467
μ [Debye]			4.27273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42571453	Eh
Final Single Point Energy	-1958.44628585
Nuclear Repulsion	2351.12779765	Eh
Dispersion correction	-0.020571322	Eh

Report data

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