Permethrin_trans_CONF127_gas

Title:	Permethrin_trans_CONF127_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411224
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF127_gas
Cl	2.760135	-4.815424	-2.553135
Cl	5.329813	-3.520039	-2.354759
O	-0.474380	0.313549	-1.358486
O	-1.071188	-1.841357	-1.223303
O	-3.498765	3.611050	1.714460
C	1.383386	-1.993203	0.706760
C	1.769234	-2.510469	-0.648174
C	1.108082	-1.151428	-0.521086
C	2.445039	-1.468833	1.645076
C	0.261083	-2.695664	1.431677
C	3.165185	-2.588012	-1.093494
C	-0.258994	-0.968820	-1.062046
C	3.672695	-3.519394	-1.891935
C	-1.777852	0.680267	-1.821616
C	-2.704133	0.937189	-0.667699
C	-2.647417	2.162321	-0.013437
C	-3.597937	-0.035243	-0.234098
C	-3.473328	2.407943	1.074665
C	-4.426922	0.223818	0.846451
C	-4.365343	1.438311	1.510033
C	-2.343371	4.278740	1.991714
C	-2.400911	5.665448	1.963868
C	-1.166030	3.631443	2.347638
C	-1.277334	6.405418	2.294832
C	-0.047280	4.385714	2.666780
C	-0.093717	5.771478	2.642639
H	1.115252	-3.283038	-1.035675
H	1.752391	-0.287246	-0.637232
H	3.210986	-0.876893	1.145244
H	1.990895	-0.829720	2.403575
H	2.943416	-2.291893	2.159617
H	0.672889	-3.495309	2.049602
H	-0.266025	-2.004674	2.092047
H	-0.469249	-3.136153	0.758814
H	3.853096	-1.822983	-0.755347
H	-1.620761	1.590772	-2.399417
H	-2.178892	-0.083050	-2.489496
H	-1.961007	2.927356	-0.357539
H	-3.637849	-0.992107	-0.736159
H	-5.125053	-0.531231	1.182574
H	-5.008377	1.645652	2.355190
H	-3.326571	6.153509	1.688745
H	-1.119380	2.550776	2.381373
H	-1.328941	7.485874	2.274237
H	0.867448	3.879570	2.945583
H	0.782754	6.351604	2.896677

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	1.717453
Cl2	C13	1.720537
O3	C14	1.431087
O3	C12	1.333693
O4	C12	1.202906
O5	C18	1.362883
O5	C21	1.362944
C6	C7	1.500763
C6	C10	1.509477
C6	C8	1.513930
C6	C9	1.510797
C7	C11	1.467311
C7	H27	1.083841
C7	C8	1.516663
C8	H28	1.084175
C8	C12	1.481513
C9	H30	1.090886
C9	H29	1.089449
C9	H31	1.091128
C10	H34	1.086352
C10	H32	1.091260
C10	H33	1.091512
C11	H35	1.082975
C11	C13	1.327609
C14	H36	1.089748
C14	H37	1.090665
C14	C15	1.501842
C15	C17	1.390151
C15	C16	1.390045
C16	H38	1.083902
C16	C18	1.387957
C17	H39	1.081317
C17	C19	1.386331
C18	C20	1.387596
C19	C20	1.385325
C19	H40	1.081880
C20	H41	1.082023
C21	C22	1.388181
C21	C23	1.389895
C22	C24	1.385467
C22	H42	1.082009
C23	H43	1.082199
C23	C25	1.386498
C24	H44	1.081884
C24	C26	1.387011
C25	C26	1.386752
C25	H45	1.081961
C26	H46	1.081334

Total SCF energy

	Value	Units
Total Energy	-1958.42677859	Eh
Nuclear Repulsion	2444.22731655	Eh
Electronic Energy	-4402.65409514	Eh
One Electron Energy	-7541.40607056	Eh
Two Electron Energy	3138.75197542	Eh
Potential Energy	-3911.05048409	Eh
Kinetic Energy	1952.62370551	Eh
Virial Ratio	2.00297194
Dispersion correction	-0.021714693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.06105	19.17589	0.11484
y	23.21300	-22.40206	0.81094
z	23.86872	-23.24114	0.62757
μ [Debye]			2.62269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42677859	Eh
Final Single Point Energy	-1958.44849328
Nuclear Repulsion	2444.22731655	Eh
Dispersion correction	-0.021714693	Eh

Report data

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