Permethrin_cis_CONF109_gas

Title:	Permethrin_cis_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460975
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_CONF109_gas
Cl	-2.739912	0.870147	2.610643
Cl	-1.180292	-1.490507	2.001715
O	0.516204	2.174213	0.074304
O	-0.030289	4.233344	0.739351
O	2.553846	-2.497947	0.061456
C	-1.957683	2.192514	-1.673441
C	-2.360878	1.603501	-0.361741
C	-1.656486	2.956632	-0.400074
C	-3.062311	2.781628	-2.521120
C	-0.872592	1.554922	-2.508503
C	-1.726353	0.385737	0.177843
C	-0.322217	3.202691	0.195024
C	-1.868367	-0.023816	1.430373
C	1.823036	2.311849	0.631321
C	2.642323	1.159293	0.131766
C	2.210275	-0.144184	0.348309
C	3.829914	1.381241	-0.553546
C	2.950860	-1.207829	-0.143732
C	4.580209	0.309664	-1.015142
C	4.139567	-0.989569	-0.825161
C	1.305916	-2.882947	-0.328191
C	0.628090	-2.286921	-1.385289
C	0.737564	-3.948897	0.356607
C	-0.628272	-2.758236	-1.738204
C	-0.514238	-4.411575	-0.012496
C	-1.208487	-3.815630	-1.055491
H	-3.412834	1.692708	-0.105506
H	-2.306547	3.803370	-0.214779
H	-3.518630	2.011768	-3.145959
H	-3.852682	3.225314	-1.914804
H	-2.674595	3.559945	-3.180335
H	-1.312909	0.785598	-3.146680
H	-0.415258	2.297676	-3.163768
H	-0.074208	1.096378	-1.933101
H	-1.144946	-0.247617	-0.480535
H	2.269738	3.263428	0.336588
H	1.753781	2.307747	1.722502
H	1.294405	-0.334254	0.895873
H	4.170091	2.393978	-0.729871
H	5.506035	0.487790	-1.545625
H	4.706811	-1.832298	-1.197312
H	1.072952	-1.468950	-1.937446
H	1.280374	-4.405665	1.173700
H	-1.152058	-2.294069	-2.564063
H	-0.953574	-5.239968	0.527481
H	-2.188742	-4.175488	-1.335841

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	1.718080
Cl2	C13	1.717865
O3	C12	1.332400
O3	C14	1.427243
O4	C12	1.201565
O5	C18	1.365330
O5	C21	1.362857
C6	C8	1.515275
C6	C7	1.493338
C6	C10	1.510389
C6	C9	1.511892
C7	H27	1.086382
C7	C8	1.525975
C7	C11	1.475372
C8	C12	1.481540
C8	H28	1.083457
C9	H30	1.090487
C9	H31	1.091176
C9	H29	1.091483
C10	H33	1.090968
C10	H32	1.092249
C10	H34	1.085710
C11	H35	1.082882
C11	C13	1.325418
C14	C15	1.499724
C14	H36	1.091748
C14	H37	1.093384
C15	C17	1.388987
C15	C16	1.390183
C16	C18	1.386330
C16	H38	1.083868
C17	C19	1.387188
C17	H39	1.082796
C18	C20	1.387446
C19	H40	1.081802
C19	C20	1.385014
C20	H41	1.081875
C21	C22	1.390018
C21	C23	1.388604
C22	H42	1.082523
C22	C24	1.387491
C23	H43	1.082091
C23	C25	1.384672
C24	C26	1.385940
C24	H44	1.082518
C25	H45	1.082047
C25	C26	1.387433
C26	H46	1.081200

Total SCF energy

	Value	Units
Total Energy	-1958.41976348	Eh
Nuclear Repulsion	2724.50455931	Eh
Electronic Energy	-4682.92432279	Eh
One Electron Energy	-8101.93014522	Eh
Two Electron Energy	3419.00582243	Eh
Potential Energy	-3911.05175600	Eh
Kinetic Energy	1952.63199252	Eh
Virial Ratio	2.00296409
Dispersion correction	-0.029753447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.88439	-3.99126	-0.10686
y	6.73232	-7.10688	-0.37455
z	-27.59628	26.40311	-1.19317
μ [Debye]			3.19030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41976348	Eh
Final Single Point Energy	-1958.44951693
Nuclear Repulsion	2724.50455931	Eh
Dispersion correction	-0.029753447	Eh

Report data

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