Permethrin_trans_CONF244_gas

Title:	Permethrin_trans_CONF244_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417995
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_CONF244_gas
Cl	3.228519	-0.904481	-2.730975
Cl	5.061673	-0.757569	-0.507173
O	-1.688131	-2.329661	0.914533
O	-1.402522	-2.447169	-1.302288
O	-2.273081	2.740591	2.029468
C	1.104611	-4.141083	-0.477852
C	1.520295	-2.744395	-0.836611
C	0.409969	-2.964050	0.172550
C	1.979635	-4.973556	0.429526
C	0.417513	-4.961836	-1.541657
C	2.794256	-2.167723	-0.392592
C	-0.968274	-2.556254	-0.186868
C	3.582178	-1.385305	-1.120237
C	-3.026530	-1.863105	0.735151
C	-3.067449	-0.399639	0.400230
C	-2.625398	0.529058	1.336239
C	-3.528232	0.036675	-0.833776
C	-2.663743	1.882987	1.045279
C	-3.570598	1.394272	-1.114640
C	-3.143816	2.325047	-0.182928
C	-1.598077	3.883794	1.714425
C	-1.930307	5.032710	2.417505
C	-0.576872	3.904768	0.771818
C	-1.234432	6.207274	2.176607
C	0.103249	5.088623	0.534147
C	-0.220617	6.243786	1.231223
H	1.172156	-2.408818	-1.806639
H	0.663178	-2.802649	1.214452
H	1.399099	-5.787300	0.866546
H	2.804209	-5.416047	-0.131470
H	2.407124	-4.405364	1.254981
H	-0.246871	-5.701471	-1.090998
H	-0.168562	-4.359734	-2.230719
H	1.166747	-5.502439	-2.122449
H	3.134437	-2.388459	0.611757
H	-3.541858	-2.450738	-0.026602
H	-3.510974	-2.051476	1.693445
H	-2.253450	0.207878	2.301949
H	-3.843839	-0.683723	-1.576406
H	-3.938497	1.735053	-2.073236
H	-3.187272	3.382587	-0.408424
H	-2.725559	4.997809	3.150512
H	-0.309850	3.005863	0.230990
H	-1.494389	7.100995	2.728401
H	0.898369	5.102822	-0.199541
H	0.316043	7.163356	1.041876

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	1.717773
Cl2	C13	1.720118
O3	C14	1.428693
O3	C12	1.335149
O4	C12	1.201929
O5	C21	1.364476
O5	C18	1.362619
C6	C7	1.500746
C6	C10	1.509112
C6	C8	1.513591
C6	C9	1.510633
C7	C11	1.467201
C7	H27	1.083867
C7	C8	1.516403
C8	H28	1.084308
C8	C12	1.481564
C9	H30	1.091072
C9	H29	1.090957
C9	H31	1.089479
C10	H34	1.091294
C10	H33	1.086654
C10	H32	1.091586
C11	C13	1.327579
C11	H35	1.083127
C14	C15	1.501859
C14	H37	1.090182
C14	H36	1.091395
C15	C16	1.390683
C15	C17	1.387610
C16	H38	1.083558
C16	C18	1.385371
C17	C19	1.386993
C17	H39	1.081703
C18	C20	1.390820
C19	C20	1.384403
C19	H40	1.081845
C20	H41	1.082187
C21	C22	1.387338
C21	C23	1.389895
C22	C24	1.386317
C22	H42	1.082101
C23	H43	1.082509
C23	C25	1.385844
C24	H44	1.082031
C24	C26	1.386688
C25	H45	1.081996
C25	C26	1.387518
C26	H46	1.081418

Total SCF energy

	Value	Units
Total Energy	-1958.42667842	Eh
Nuclear Repulsion	2462.86761576	Eh
Electronic Energy	-4421.29429418	Eh
One Electron Energy	-7579.04146376	Eh
Two Electron Energy	3157.74716958	Eh
Potential Energy	-3911.05363417	Eh
Kinetic Energy	1952.62695575	Eh
Virial Ratio	2.00297022
Dispersion correction	-0.021349350	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.83843	21.54321	-0.29522
y	-8.27023	7.86043	-0.40980
z	7.98592	-7.52168	0.46424
μ [Debye]			1.74369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42667842	Eh
Final Single Point Energy	-1958.44802777
Nuclear Repulsion	2462.86761576	Eh
Dispersion correction	-0.021349350	Eh

Report data

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