Permethrin_trans_CONF15_gas

Title:	Permethrin_trans_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411208
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_CONF15_gas
Cl	2.665881	0.208528	-2.358905
Cl	4.495244	0.648905	-0.172738
O	-1.767236	-2.038774	1.227108
O	-1.481550	-2.336218	-0.971320
O	-2.529354	3.041566	0.664115
C	1.291061	-3.481732	-0.100778
C	1.458423	-2.048890	-0.515342
C	0.399827	-2.422286	0.507495
C	2.295602	-4.115632	0.832797
C	0.756487	-4.451524	-1.127579
C	2.599615	-1.234415	-0.084359
C	-1.026522	-2.268322	0.137742
C	3.175066	-0.268336	-0.789211
C	-3.159158	-1.818601	1.020569
C	-3.450908	-0.492524	0.375910
C	-2.808736	0.655911	0.823032
C	-4.393123	-0.405033	-0.639141
C	-3.105108	1.881256	0.242049
C	-4.701429	0.827071	-1.194517
C	-4.055557	1.973956	-0.765654
C	-1.203134	3.062834	0.991055
C	-0.837467	3.774302	2.124483
C	-0.237763	2.453191	0.197834
C	0.503463	3.880274	2.462164
C	1.097971	2.564327	0.549950
C	1.475805	3.274209	1.680619
H	1.060450	-1.815028	-1.496022
H	0.620505	-2.170599	1.538646
H	3.183378	-4.433331	0.283623
H	2.620749	-3.453605	1.634648
H	1.862964	-4.999201	1.304258
H	0.096940	-3.982850	-1.852276
H	1.589776	-4.899888	-1.671042
H	0.204506	-5.260168	-0.645053
H	3.012963	-1.416419	0.899713
H	-3.595158	-2.630378	0.433845
H	-3.590435	-1.860175	2.021670
H	-2.075461	0.598121	1.618537
H	-4.877274	-1.301460	-1.004678
H	-5.434649	0.892987	-1.987279
H	-4.276904	2.937742	-1.204601
H	-1.602510	4.245562	2.727858
H	-0.520680	1.902257	-0.690326
H	0.785801	4.438981	3.344910
H	1.849517	2.101151	-0.073878
H	2.521399	3.356724	1.944439

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	1.717733
Cl2	C13	1.721697
O3	C14	1.424283
O3	C12	1.337187
O4	C12	1.200699
O5	C18	1.362333
O5	C21	1.366090
C6	C7	1.500970
C6	C10	1.510161
C6	C8	1.512190
C6	C9	1.510793
C7	H27	1.083885
C7	C8	1.518633
C7	C11	1.466777
C8	H28	1.084121
C8	C12	1.481517
C9	H29	1.091179
C9	H31	1.090938
C9	H30	1.089479
C10	H34	1.091522
C10	H33	1.091216
C10	H32	1.086206
C11	H35	1.082765
C11	C13	1.327128
C14	C15	1.503058
C14	H37	1.090840
C14	H36	1.092393
C15	C16	1.389678
C15	C17	1.387715
C16	C18	1.388109
C16	H38	1.083448
C17	H39	1.082405
C17	C19	1.386209
C18	C20	1.388313
C19	H40	1.081863
C19	C20	1.384348
C20	H41	1.081921
C21	C23	1.390254
C21	C22	1.387284
C22	H42	1.082330
C22	C24	1.386850
C23	H43	1.082774
C23	C25	1.385829
C24	C26	1.386931
C24	H44	1.082178
C25	C26	1.387481
C25	H45	1.080979
C26	H46	1.081516

Total SCF energy

	Value	Units
Total Energy	-1958.42642080	Eh
Nuclear Repulsion	2610.92424882	Eh
Electronic Energy	-4569.35066962	Eh
One Electron Energy	-7875.03252269	Eh
Two Electron Energy	3305.68185307	Eh
Potential Energy	-3911.04521403	Eh
Kinetic Energy	1952.61879323	Eh
Virial Ratio	2.00297428
Dispersion correction	-0.025027765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.34296	15.36757	0.02460
y	-18.12232	17.15582	-0.96650
z	9.56351	-8.81058	0.75292
μ [Debye]			3.11473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4264208	Eh
Final Single Point Energy	-1958.45144856
Nuclear Repulsion	2610.92424882	Eh
Dispersion correction	-0.025027765	Eh

Report data

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