Permethrin_cis_CONF54_gas

Title:	Permethrin_cis_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461069
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF54_gas
Cl	-0.728251	0.217546	1.972480
Cl	-2.739707	-1.582160	0.938743
O	0.831457	2.708298	-0.687297
O	-0.798322	1.360417	-1.433691
O	1.961569	-2.458999	0.764293
C	-2.700252	3.511736	-0.221330
C	-2.487366	2.480996	0.835348
C	-1.286720	3.100079	0.137033
C	-3.101313	4.894961	0.233981
C	-3.311532	3.122722	-1.544627
C	-2.881223	1.070204	0.636945
C	-0.432563	2.280184	-0.750508
C	-2.207267	0.039704	1.124803
C	1.835584	1.966623	-1.385940
C	2.471303	0.955778	-0.474908
C	1.910045	-0.308851	-0.334229
C	3.596522	1.299151	0.265489
C	2.481501	-1.222084	0.542555
C	4.155582	0.382873	1.142454
C	3.606344	-0.879947	1.282052
C	1.306457	-3.123150	-0.233254
C	0.098612	-3.724058	0.083456
C	1.848974	-3.253021	-1.506023
C	-0.567801	-4.465988	-0.879835
C	1.166684	-3.987400	-2.462478
C	-0.041137	-4.597907	-2.155585
H	-2.597888	2.821180	1.862119
H	-0.731878	3.816001	0.731337
H	-2.780453	5.650167	-0.485117
H	-4.185936	4.967590	0.331588
H	-2.664892	5.150107	1.200406
H	-4.399834	3.178406	-1.475347
H	-2.999801	3.817985	-2.325467
H	-3.042363	2.122158	-1.871254
H	-3.794091	0.857583	0.094237
H	1.417812	1.494753	-2.275694
H	2.569421	2.707325	-1.703461
H	1.022474	-0.568480	-0.897315
H	4.034490	2.283755	0.158788
H	5.032913	0.648882	1.717006
H	4.038292	-1.603934	1.960284
H	-0.310176	-3.606168	1.077700
H	2.795999	-2.787388	-1.747199
H	-1.509827	-4.936177	-0.630406
H	1.588018	-4.087346	-3.454041
H	-0.566431	-5.173090	-2.905851

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	1.713964
Cl2	C13	1.717135
O3	C14	1.430544
O3	C12	1.336048
O4	C12	1.202701
O5	C21	1.365785
O5	C18	1.359947
C6	C7	1.491413
C6	C8	1.515242
C6	C10	1.508678
C6	C9	1.510453
C7	C8	1.520677
C7	H27	1.087290
C7	C11	1.478114
C8	H28	1.083324
C8	C12	1.479710
C9	H31	1.090660
C9	H30	1.091425
C9	H29	1.091050
C10	H33	1.090999
C10	H32	1.091926
C10	H34	1.086400
C11	H35	1.083082
C11	C13	1.324444
C14	H37	1.089943
C14	C15	1.501974
C14	H36	1.090347
C15	C16	1.390715
C15	C17	1.390040
C16	H38	1.082707
C16	C18	1.388995
C17	C19	1.386067
C17	H39	1.082888
C18	C20	1.388951
C19	H40	1.081934
C19	C20	1.384148
C20	H41	1.082005
C21	C22	1.385744
C21	C23	1.389652
C22	H42	1.081447
C22	C24	1.386541
C23	H43	1.082514
C23	C25	1.385510
C24	H44	1.081991
C24	C26	1.386476
C25	H45	1.081993
C25	C26	1.387708
C26	H46	1.081512

Total SCF energy

	Value	Units
Total Energy	-1958.42142255	Eh
Nuclear Repulsion	2696.44699691	Eh
Electronic Energy	-4654.86841945	Eh
One Electron Energy	-8047.01587106	Eh
Two Electron Energy	3392.14745160	Eh
Potential Energy	-3911.05931707	Eh
Kinetic Energy	1952.63789453	Eh
Virial Ratio	2.00296191
Dispersion correction	-0.026977062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61900	0.47140	-0.14760
y	18.03579	-16.95295	1.08284
z	-14.02069	13.80263	-0.21806
μ [Debye]			2.83256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42142255	Eh
Final Single Point Energy	-1958.44839961
Nuclear Repulsion	2696.44699691	Eh
Dispersion correction	-0.026977062	Eh

Report data

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