Permethrin_trans_CONF248_gas

Title:	Permethrin_trans_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417992
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_CONF248_gas
Cl	3.191801	-1.467621	-3.123088
Cl	5.264052	-1.390323	-1.116283
O	-1.344090	-2.205889	1.278843
O	-1.436614	-2.450668	-0.941870
O	-1.055236	2.926811	1.550656
C	1.027343	-4.313201	-0.469923
C	1.507809	-2.961103	-0.912263
C	0.542734	-3.073896	0.251816
C	1.954324	-5.215061	0.311162
C	0.118295	-5.076461	-1.402801
C	2.880084	-2.504998	-0.657055
C	-0.834435	-2.550998	0.092788
C	3.663223	-1.872265	-1.522274
C	-2.651462	-1.631703	1.271588
C	-2.647815	-0.224941	0.744201
C	-1.892405	0.746945	1.389070
C	-3.390881	0.116536	-0.376704
C	-1.872413	2.046400	0.907545
C	-3.377222	1.421851	-0.843547
C	-2.617476	2.393462	-0.214088
C	-1.407439	4.239647	1.664137
C	-2.694651	4.635076	2.007846
C	-0.407467	5.183678	1.480066
C	-2.973747	5.984784	2.154864
C	-0.698411	6.529525	1.640895
C	-1.981727	6.937641	1.971918
H	1.057217	-2.600506	-1.829829
H	0.962359	-2.924320	1.240732
H	2.644943	-5.729036	-0.359409
H	2.549470	-4.683233	1.052738
H	1.380264	-5.974400	0.844203
H	-0.535928	-5.747482	-0.842667
H	-0.507224	-4.429457	-2.011441
H	0.721097	-5.689721	-2.074800
H	3.305453	-2.695794	0.320524
H	-3.343398	-2.255143	0.702012
H	-2.961713	-1.652308	2.316241
H	-1.302856	0.500642	2.264242
H	-3.962899	-0.640700	-0.896094
H	-3.949300	1.685140	-1.723242
H	-2.598133	3.404887	-0.598551
H	-3.472244	3.897774	2.162333
H	0.590551	4.857714	1.217880
H	-3.976616	6.291021	2.421873
H	0.084665	7.262541	1.498018
H	-2.207417	7.988794	2.089369

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	1.717143
Cl2	C13	1.720392
O3	C12	1.336254
O3	C14	1.427923
O4	C12	1.201334
O5	C18	1.362532
O5	C21	1.363988
C6	C9	1.510874
C6	C8	1.513813
C6	C10	1.509700
C6	C7	1.501560
C7	C8	1.516302
C7	C11	1.468435
C7	H27	1.083970
C8	C12	1.481657
C8	H28	1.084626
C9	H30	1.089484
C9	H29	1.091233
C9	H31	1.090996
C10	H34	1.091348
C10	H33	1.086430
C10	H32	1.091800
C11	H35	1.083052
C11	C13	1.327502
C14	C15	1.502375
C14	H37	1.089945
C14	H36	1.091728
C15	C16	1.389627
C15	C17	1.387509
C16	H38	1.083586
C16	C18	1.385947
C17	C19	1.386354
C17	H39	1.081840
C18	C20	1.390551
C19	H40	1.081877
C19	C20	1.384724
C20	H41	1.082204
C21	C22	1.389753
C21	C23	1.387451
C22	C24	1.386081
C22	H42	1.082650
C23	C25	1.386297
C23	H43	1.082143
C24	C26	1.387627
C24	H44	1.082045
C25	H45	1.082097
C25	C26	1.386735
C26	H46	1.081505

Total SCF energy

	Value	Units
Total Energy	-1958.42611847	Eh
Nuclear Repulsion	2436.39659857	Eh
Electronic Energy	-4394.82271704	Eh
One Electron Energy	-7526.20223640	Eh
Two Electron Energy	3131.37951936	Eh
Potential Energy	-3911.04863557	Eh
Kinetic Energy	1952.62251710	Eh
Virial Ratio	2.00297221
Dispersion correction	-0.021290974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.36096	25.74837	-0.61259
y	-4.41433	4.14360	-0.27073
z	12.95888	-12.25597	0.70291
μ [Debye]			2.46782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42611847	Eh
Final Single Point Energy	-1958.44740944
Nuclear Repulsion	2436.39659857	Eh
Dispersion correction	-0.021290974	Eh

Report data

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