Permethrin_trans_CONF101_gas

Title:	Permethrin_trans_CONF101_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461126
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_CONF101_gas
Cl	2.424655	-5.218381	-0.774332
Cl	5.017886	-4.198100	-1.517527
O	-0.604755	0.387751	-1.996745
O	-1.178058	-1.669147	-1.324173
O	-2.327033	2.585262	2.267888
C	1.374431	-1.068929	0.472080
C	1.619435	-2.187176	-0.505830
C	1.057218	-0.876777	-0.996937
C	2.534386	-0.268477	1.013756
C	0.261224	-1.247206	1.476939
C	2.973970	-2.585771	-0.907587
C	-0.351874	-0.808035	-1.447862
C	3.403110	-3.834116	-1.047409
C	-1.971422	0.691183	-2.252047
C	-2.734034	0.929057	-0.977003
C	-2.163639	1.690033	0.037794
C	-4.004153	0.396947	-0.807051
C	-2.867723	1.910460	1.213180
C	-4.704430	0.633928	0.365969
C	-4.144056	1.390806	1.380656
C	-1.558438	3.691557	2.052837
C	-0.422962	3.841635	2.836044
C	-1.913941	4.670874	1.132872
C	0.355793	4.981035	2.701519
C	-1.120848	5.799843	1.002059
C	0.015105	5.961929	1.782398
H	0.894657	-2.991600	-0.456890
H	1.731956	-0.212854	-1.526839
H	3.004426	-0.789144	1.849656
H	3.306294	-0.072533	0.270485
H	2.184020	0.698819	1.377598
H	-0.162650	-0.282317	1.763091
H	-0.550352	-1.869135	1.107538
H	0.655491	-1.717776	2.379031
H	3.697292	-1.806387	-1.113691
H	-1.943527	1.596837	-2.859563
H	-2.445887	-0.095932	-2.841875
H	-1.166905	2.098008	-0.081224
H	-4.439512	-0.219139	-1.583202
H	-5.693106	0.214941	0.497721
H	-4.679166	1.571813	2.303382
H	-0.163478	3.072073	3.551374
H	-2.805123	4.557553	0.529039
H	1.237918	5.097634	3.317259
H	-1.401118	6.562927	0.287828
H	0.626723	6.847631	1.677700

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	1.717013
Cl2	C13	1.720755
O3	C12	1.339823
O3	C14	1.423035
O4	C12	1.199747
O5	C18	1.363859
O5	C21	1.364138
C6	C7	1.505593
C6	C10	1.510217
C6	C8	1.515110
C6	C9	1.509845
C7	H27	1.083880
C7	C8	1.508118
C7	C11	1.468009
C8	C12	1.481080
C8	H28	1.084832
C9	H29	1.091220
C9	H31	1.091237
C9	H30	1.089352
C10	H34	1.091170
C10	H32	1.092045
C10	H33	1.087156
C11	C13	1.327432
C11	H35	1.083103
C14	C15	1.504626
C14	H37	1.092046
C14	H36	1.090900
C15	C17	1.387525
C15	C16	1.390772
C16	H38	1.083553
C16	C18	1.387752
C17	C19	1.386551
C17	H39	1.082363
C18	C20	1.388205
C19	C20	1.384367
C19	H40	1.081845
C20	H41	1.081910
C21	C23	1.389885
C21	C22	1.387531
C22	C24	1.386647
C22	H42	1.082245
C23	C25	1.385886
C23	H43	1.082433
C24	H44	1.082070
C24	C26	1.386724
C25	H45	1.082116
C25	C26	1.387656
C26	H46	1.081437

Total SCF energy

	Value	Units
Total Energy	-1958.42552113	Eh
Nuclear Repulsion	2501.04816430	Eh
Electronic Energy	-4459.47368544	Eh
One Electron Energy	-7655.15706793	Eh
Two Electron Energy	3195.68338250	Eh
Potential Energy	-3911.04408219	Eh
Kinetic Energy	1952.61856106	Eh
Virial Ratio	2.00297393
Dispersion correction	-0.023524137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.37846	18.28737	-0.09110
y	33.77932	-32.38326	1.39605
z	12.25148	-12.24237	0.00911
μ [Debye]			3.55611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42552113	Eh
Final Single Point Energy	-1958.44904527
Nuclear Repulsion	2501.0481643	Eh
Dispersion correction	-0.023524137	Eh

Report data

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