Permethrin_trans_CONF376_gas

Title:	Permethrin_trans_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461213
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF376_gas
Cl	2.110859	-0.844814	-1.523132
Cl	4.842437	-1.694018	-1.939730
O	-0.855018	-2.089544	1.032954
O	-1.368899	-3.020140	-0.942166
O	-1.228413	3.379542	1.904137
C	1.064224	-4.888933	-0.257230
C	1.444485	-3.821916	-1.226768
C	0.756576	-3.437036	0.062641
C	2.147194	-5.513340	0.590605
C	-0.037795	-5.850463	-0.628654
C	2.846878	-3.416063	-1.462777
C	-0.600252	-2.853999	-0.029875
C	3.218130	-2.151874	-1.619061
C	-2.059230	-1.317141	1.043894
C	-1.795866	0.070086	0.529678
C	-1.664192	1.123870	1.424006
C	-1.658949	0.310886	-0.834797
C	-1.387483	2.403935	0.965580
C	-1.369595	1.589693	-1.282689
C	-1.226102	2.642734	-0.392330
C	-1.755449	4.621243	1.705268
C	-2.961891	4.830139	1.047393
C	-1.055497	5.692387	2.243603
C	-3.452688	6.120832	0.922641
C	-1.564220	6.975285	2.120202
C	-2.760056	7.198454	1.453797
H	0.802072	-3.745417	-2.100708
H	1.381457	-2.994878	0.830072
H	2.925018	-4.800936	0.866929
H	1.726786	-5.915517	1.513261
H	2.625043	-6.338901	0.059145
H	-0.794309	-5.400303	-1.266020
H	0.383333	-6.704717	-1.161640
H	-0.534610	-6.233192	0.264613
H	3.610496	-4.180218	-1.549151
H	-2.839186	-1.812992	0.465370
H	-2.374235	-1.285635	2.086747
H	-1.771094	0.959198	2.489528
H	-1.777087	-0.497370	-1.543550
H	-1.252008	1.773502	-2.342412
H	-0.994335	3.636456	-0.753114
H	-3.518192	3.997287	0.637508
H	-0.120531	5.512543	2.757742
H	-4.391686	6.280015	0.409016
H	-1.015060	7.806399	2.542593
H	-3.150531	8.201781	1.352282

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	1.715709
Cl2	C13	1.717799
O3	C12	1.333755
O3	C14	1.430683
O4	C12	1.204448
O5	C18	1.363085
O5	C21	1.363502
C6	C9	1.510474
C6	C7	1.491016
C6	C10	1.508954
C6	C8	1.518213
C7	H27	1.087344
C7	C11	1.478893
C7	C8	1.511267
C8	C12	1.479687
C8	H28	1.083942
C9	H29	1.090360
C9	H31	1.091943
C9	H30	1.090772
C10	H33	1.091409
C10	H32	1.086827
C10	H34	1.091436
C11	C13	1.326811
C11	H35	1.083746
C14	H36	1.090362
C14	C15	1.502723
C14	H37	1.089845
C15	C16	1.388388
C15	C17	1.392308
C16	C18	1.387548
C16	H38	1.083458
C17	C19	1.385525
C17	H39	1.081464
C18	C20	1.388160
C19	H40	1.081954
C19	C20	1.386443
C20	H41	1.082296
C21	C23	1.388196
C21	C22	1.389942
C22	C24	1.386482
C22	H42	1.082183
C23	C25	1.385588
C23	H43	1.082056
C24	H44	1.082066
C24	C26	1.386771
C25	H45	1.082008
C25	C26	1.387056
C26	H46	1.081407

Total SCF energy

	Value	Units
Total Energy	-1958.42458205	Eh
Nuclear Repulsion	2480.83584716	Eh
Electronic Energy	-4439.26042921	Eh
One Electron Energy	-7615.07371684	Eh
Two Electron Energy	3175.81328763	Eh
Potential Energy	-3911.04484662	Eh
Kinetic Energy	1952.62026457	Eh
Virial Ratio	2.00297258
Dispersion correction	-0.023043290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.33384	20.24402	-0.08983
y	-7.40956	7.10011	-0.30945
z	10.24954	-9.97139	0.27815
μ [Debye]			1.08195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42458205	Eh
Final Single Point Energy	-1958.44762534
Nuclear Repulsion	2480.83584716	Eh
Dispersion correction	-0.023043290	Eh

Report data

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