Permethrin_cis_CONF60_gas

Title:	Permethrin_cis_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411288
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_CONF60_gas
Cl	-3.627507	-0.668041	1.925511
Cl	-3.796768	-1.687196	-0.763097
O	1.300058	2.588557	-0.336269
O	-0.158324	1.508032	-1.653021
O	3.134124	-2.384489	0.322420
C	-2.212734	3.196088	0.048920
C	-2.197642	1.798890	0.599860
C	-0.888172	2.545059	0.381538
C	-2.656309	4.289038	0.992508
C	-2.618364	3.455576	-1.381082
C	-2.613651	0.645865	-0.208789
C	0.086348	2.139501	-0.657667
C	-3.257138	-0.414940	0.261990
C	2.412708	2.250062	-1.172244
C	3.245974	1.191504	-0.510086
C	2.769308	-0.116405	-0.443293
C	4.469695	1.514395	0.055662
C	3.516610	-1.087203	0.207937
C	5.219412	0.530438	0.687411
C	4.748500	-0.764678	0.772655
C	1.862744	-2.750277	-0.035620
C	1.684922	-3.496607	-1.188257
C	0.783334	-2.414530	0.769314
C	0.409361	-3.919351	-1.533884
C	-0.487110	-2.834309	0.409588
C	-0.677775	-3.586864	-0.740968
H	-2.459878	1.720226	1.648442
H	-0.418254	2.903216	1.289958
H	-2.212952	5.246271	0.712836
H	-3.741246	4.402665	0.964735
H	-2.371790	4.081025	2.024427
H	-2.245909	4.429328	-1.703248
H	-2.248737	2.719009	-2.088404
H	-3.706567	3.477982	-1.457189
H	-2.414195	0.652110	-1.270308
H	2.068099	1.929184	-2.155557
H	2.987035	3.168903	-1.293173
H	1.822370	-0.366581	-0.905875
H	4.839207	2.530946	0.007883
H	6.176505	0.778693	1.126682
H	5.322615	-1.535008	1.270386
H	2.540449	-3.748094	-1.801285
H	0.938942	-1.832971	1.669017
H	0.267380	-4.506445	-2.431554
H	-1.330976	-2.576632	1.035396
H	-1.671964	-3.909645	-1.015969

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	1.722944
Cl2	C13	1.720651
O3	C12	1.333432
O3	C14	1.432279
O4	C12	1.203888
O5	C18	1.357333
O5	C21	1.370548
C6	C7	1.501974
C6	C8	1.512924
C6	C10	1.508899
C6	C9	1.510515
C7	C8	1.522874
C7	C11	1.468483
C7	H27	1.083734
C8	C12	1.481254
C8	H28	1.083663
C9	H31	1.090448
C9	H30	1.091224
C9	H29	1.091365
C10	H33	1.086029
C10	H34	1.091091
C10	H32	1.091195
C11	C13	1.327033
C11	H35	1.080113
C14	H36	1.090240
C14	H37	1.090295
C14	C15	1.501110
C15	C16	1.393663
C15	C17	1.386298
C16	H38	1.083172
C16	C18	1.387447
C17	C19	1.389012
C17	H39	1.082681
C18	C20	1.393012
C19	H40	1.081950
C19	C20	1.380706
C20	H41	1.082013
C21	C22	1.384630
C21	C23	1.387721
C22	H42	1.082116
C22	C24	1.387525
C23	H43	1.082539
C23	C25	1.385513
C24	H44	1.081966
C24	C26	1.386048
C25	H45	1.081731
C25	C26	1.387974
C26	H46	1.080845

Total SCF energy

	Value	Units
Total Energy	-1958.42501898	Eh
Nuclear Repulsion	2617.14151963	Eh
Electronic Energy	-4575.56653862	Eh
One Electron Energy	-7887.66400749	Eh
Two Electron Energy	3312.09746887	Eh
Potential Energy	-3911.04071238	Eh
Kinetic Energy	1952.61569339	Eh
Virial Ratio	2.00297515
Dispersion correction	-0.025271598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24315	-13.10622	0.13693
y	21.96597	-20.76993	1.19604
z	-4.77631	4.89086	0.11455
μ [Debye]			3.07376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42501898	Eh
Final Single Point Energy	-1958.45029058
Nuclear Repulsion	2617.14151963	Eh
Dispersion correction	-0.025271598	Eh

Report data

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