Permethrin_trans_CONF89_gas

Title:	Permethrin_trans_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461268
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_CONF89_gas
Cl	0.039013	-1.397778	2.099775
Cl	1.522981	-3.179417	3.828643
O	-1.172189	-1.753839	-1.758006
O	0.533023	-0.306257	-1.830630
O	-1.899570	3.647440	0.150318
C	2.272315	-2.888812	-1.344534
C	2.043874	-2.144639	-0.073449
C	0.859915	-2.504508	-0.943957
C	2.579028	-4.366171	-1.275905
C	2.968922	-2.183937	-2.482788
C	2.177407	-2.765561	1.262233
C	0.099552	-1.395600	-1.560725
C	1.354438	-2.487251	2.265326
C	-2.088531	-0.716833	-2.110558
C	-2.356548	0.174381	-0.930763
C	-2.004352	1.514174	-0.975094
C	-2.919503	-0.357242	0.225223
C	-2.200416	2.320291	0.139932
C	-3.124758	0.456019	1.327212
C	-2.760319	1.793254	1.294403
C	-0.818072	4.131968	-0.526546
C	0.380316	3.436494	-0.636847
C	-0.945425	5.403858	-1.067913
C	1.444706	4.026054	-1.301461
C	0.131451	5.983838	-1.718721
C	1.329838	5.297137	-1.844260
H	2.299978	-1.088477	-0.107626
H	0.244255	-3.326091	-0.596100
H	2.298115	-4.858702	-2.207855
H	3.647905	-4.530708	-1.125528
H	2.047839	-4.868127	-0.466396
H	2.781580	-1.113432	-2.493429
H	4.046876	-2.335817	-2.405466
H	2.647518	-2.590367	-3.443213
H	2.991658	-3.455340	1.450587
H	-1.721532	-0.143544	-2.963914
H	-2.992162	-1.243181	-2.418113
H	-1.552474	1.917102	-1.872404
H	-3.190385	-1.404667	0.266832
H	-3.563653	0.046257	2.227301
H	-2.906851	2.431347	2.155824
H	0.488204	2.442440	-0.222700
H	-1.885254	5.931337	-0.970772
H	2.374106	3.479480	-1.390798
H	0.027169	6.976220	-2.137197
H	2.167109	5.748527	-2.359006

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	1.716013
Cl2	C13	1.717982
O3	C12	1.335882
O3	C14	1.428061
O4	C12	1.203085
O5	C18	1.360860
O5	C21	1.364753
C6	C8	1.517572
C6	C9	1.510421
C6	C7	1.490515
C6	C10	1.509216
C7	H27	1.087307
C7	C8	1.512960
C7	C11	1.478993
C8	C12	1.479267
C8	H28	1.083993
C9	H30	1.091872
C9	H29	1.090885
C9	H31	1.090608
C10	H33	1.091344
C10	H32	1.086826
C10	H34	1.091285
C11	H35	1.083641
C11	C13	1.327000
C14	C15	1.502668
C14	H36	1.091588
C14	H37	1.090037
C15	C17	1.391346
C15	C16	1.386020
C16	H38	1.082456
C16	C18	1.389802
C17	C19	1.384884
C17	H39	1.082685
C18	C20	1.387106
C19	C20	1.386394
C19	H40	1.081986
C20	H41	1.081980
C21	C22	1.389958
C21	C23	1.388165
C22	C24	1.386441
C22	H42	1.082267
C23	H43	1.082104
C23	C25	1.385493
C24	H44	1.081900
C24	C26	1.386895
C25	H45	1.082044
C25	C26	1.386885
C26	H46	1.081545

Total SCF energy

	Value	Units
Total Energy	-1958.42445159	Eh
Nuclear Repulsion	2606.34916826	Eh
Electronic Energy	-4564.77361985	Eh
One Electron Energy	-7866.27722725	Eh
Two Electron Energy	3301.50360741	Eh
Potential Energy	-3911.05307562	Eh
Kinetic Energy	1952.62862402	Eh
Virial Ratio	2.00296822
Dispersion correction	-0.025143402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.22838	-6.92312	0.30527
y	3.72791	-4.56210	-0.83419
z	-27.22586	26.66665	-0.55921
μ [Debye]			2.66800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42445159	Eh
Final Single Point Energy	-1958.44959499
Nuclear Repulsion	2606.34916826	Eh
Dispersion correction	-0.025143402	Eh

Report data

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