Permethrin_trans_CONF233_gas

Title:	Permethrin_trans_CONF233_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461184
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF233_gas
Cl	2.042863	-1.344907	1.740195
Cl	4.158319	-3.171011	2.483265
O	-1.451672	-1.958744	-0.207712
O	-0.179236	-0.919505	-1.725165
O	-0.982721	3.872027	0.220442
C	1.308023	-3.683895	-1.878182
C	2.026414	-2.756318	-0.958542
C	0.543951	-2.989800	-0.765984
C	1.493901	-5.172109	-1.698611
C	1.119283	-3.274908	-3.318386
C	2.970809	-3.221257	0.080171
C	-0.367183	-1.845315	-0.982677
C	3.049172	-2.656183	1.278397
C	-2.324599	-0.834408	-0.165750
C	-1.719723	0.305667	0.604912
C	-1.640464	1.565286	0.034157
C	-1.231942	0.099513	1.892749
C	-1.102935	2.624011	0.756936
C	-0.671102	1.153470	2.593618
C	-0.612156	2.422960	2.036807
C	-2.009427	4.388527	-0.514306
C	-3.340090	4.220718	-0.148085
C	-1.679011	5.141348	-1.631982
C	-4.335813	4.803283	-0.915961
C	-2.685276	5.727792	-2.383990
C	-4.016873	5.556908	-2.036274
H	2.260023	-1.780738	-1.377964
H	0.267023	-3.627863	0.065338
H	0.639899	-5.715230	-2.105500
H	2.384866	-5.515748	-2.228116
H	1.597031	-5.459825	-0.651784
H	1.024072	-2.199682	-3.442278
H	1.974329	-3.607519	-3.909408
H	0.227224	-3.742136	-3.738830
H	3.647817	-4.038085	-0.140500
H	-2.604775	-0.517583	-1.172450
H	-3.221692	-1.202839	0.333174
H	-1.982528	1.718573	-0.982039
H	-1.280468	-0.883341	2.343802
H	-0.286706	0.992919	3.592250
H	-0.184241	3.252489	2.583788
H	-3.598659	3.643590	0.730355
H	-0.638724	5.264100	-1.903042
H	-5.370547	4.669632	-0.628901
H	-2.423162	6.314738	-3.254299
H	-4.799110	6.009674	-2.630059

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	1.716205
Cl2	C13	1.716672
O3	C14	1.424041
O3	C12	1.337742
O4	C12	1.201556
O5	C21	1.364094
O5	C18	1.363753
C6	C9	1.510489
C6	C10	1.509000
C6	C8	1.517418
C6	C7	1.490712
C7	C8	1.513040
C7	H27	1.087311
C7	C11	1.478842
C8	C12	1.478840
C8	H28	1.083933
C9	H31	1.090533
C9	H30	1.091917
C9	H29	1.090806
C10	H33	1.091348
C10	H34	1.091258
C10	H32	1.086520
C11	H35	1.083625
C11	C13	1.327100
C14	H37	1.090616
C14	H36	1.091935
C14	C15	1.503185
C15	C17	1.392463
C15	C16	1.385165
C16	H38	1.083125
C16	C18	1.390052
C17	C19	1.384408
C17	H39	1.082500
C18	C20	1.385408
C19	C20	1.387486
C19	H40	1.082036
C20	H41	1.081859
C21	C23	1.387485
C21	C22	1.390303
C22	H42	1.082401
C22	C24	1.385814
C23	C25	1.386363
C23	H43	1.082007
C24	H44	1.082100
C24	C26	1.387362
C25	H45	1.081964
C25	C26	1.386816
C26	H46	1.081421

Total SCF energy

	Value	Units
Total Energy	-1958.42382275	Eh
Nuclear Repulsion	2536.38642958	Eh
Electronic Energy	-4494.81025233	Eh
One Electron Energy	-7726.35464291	Eh
Two Electron Energy	3231.54439058	Eh
Potential Energy	-3911.06167553	Eh
Kinetic Energy	1952.63785277	Eh
Virial Ratio	2.00296316
Dispersion correction	-0.024064089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.25274	18.73277	-0.51997
y	0.52833	-1.30861	-0.78028
z	-23.31844	23.03050	-0.28794
μ [Debye]			2.49318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42382275	Eh
Final Single Point Energy	-1958.44788684
Nuclear Repulsion	2536.38642958	Eh
Dispersion correction	-0.024064089	Eh

Report data

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