Permethrin_trans_CONF28_gas

Title:	Permethrin_trans_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461197
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_CONF28_gas
Cl	1.562899	0.594021	0.402829
Cl	4.143129	0.027456	1.572395
O	-1.801485	-2.490884	0.383906
O	-1.139633	-2.054695	-1.708247
O	-1.831055	2.478808	1.313638
C	1.384556	-3.710801	-0.872166
C	1.685905	-2.257393	-0.737679
C	0.441636	-2.823014	-0.080524
C	2.172312	-4.701470	-0.048149
C	0.991908	-4.247137	-2.227110
C	2.796073	-1.759585	0.102035
C	-0.884107	-2.413338	-0.591146
C	2.824899	-0.540806	0.626019
C	-3.118034	-2.071112	0.063072
C	-3.256073	-0.577767	-0.057169
C	-2.443210	0.282801	0.670564
C	-4.248647	-0.049264	-0.872351
C	-2.634127	1.651164	0.577287
C	-4.442288	1.321474	-0.945403
C	-3.635112	2.183292	-0.221253
C	-0.794723	3.109746	0.695517
C	-0.049597	3.978303	1.486771
C	-0.456790	2.915390	-0.638421
C	1.027884	4.650738	0.939642
C	0.627093	3.601841	-1.170837
C	1.373831	4.469657	-0.393324
H	1.473390	-1.656668	-1.618072
H	0.487410	-2.951907	0.994580
H	1.611356	-5.630242	0.064303
H	3.118372	-4.945971	-0.535641
H	2.397136	-4.334994	0.953771
H	0.475280	-3.513417	-2.839669
H	1.886555	-4.564247	-2.765984
H	0.342756	-5.118606	-2.126106
H	3.644955	-2.405363	0.290246
H	-3.468717	-2.555379	-0.851555
H	-3.730949	-2.435934	0.889156
H	-1.653639	-0.094215	1.308373
H	-4.872777	-0.711970	-1.459274
H	-5.220452	1.722754	-1.580806
H	-3.771053	3.255391	-0.278190
H	-0.320790	4.115601	2.525246
H	-1.016834	2.233869	-1.264384
H	1.603324	5.322853	1.562500
H	0.887750	3.442220	-2.208745
H	2.217562	4.997143	-0.816481

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	1.711809
Cl2	C13	1.719383
O3	C12	1.341015
O3	C14	1.418606
O4	C12	1.200763
O5	C21	1.361668
O5	C18	1.368259
C6	C8	1.517880
C6	C7	1.490400
C6	C10	1.509206
C6	C9	1.510294
C7	C8	1.516570
C7	C11	1.478312
C7	H27	1.086796
C8	H28	1.083770
C8	C12	1.478568
C9	H30	1.091998
C9	H31	1.090273
C9	H29	1.090841
C10	H32	1.086498
C10	H33	1.091484
C10	H34	1.091356
C11	C13	1.326956
C11	H35	1.083076
C14	C15	1.504524
C14	H37	1.091409
C14	H36	1.092719
C15	C16	1.389575
C15	C17	1.388899
C16	C18	1.384763
C16	H38	1.082757
C17	H39	1.083142
C17	C19	1.386274
C18	C20	1.386650
C19	C20	1.385156
C19	H40	1.081805
C20	H41	1.082182
C21	C22	1.391290
C21	C23	1.389735
C22	H42	1.082047
C22	C24	1.382926
C23	H43	1.081642
C23	C25	1.389059
C24	H44	1.082045
C24	C26	1.388981
C25	C26	1.383925
C25	H45	1.081977
C26	H46	1.081289

Total SCF energy

	Value	Units
Total Energy	-1958.42396605	Eh
Nuclear Repulsion	2653.66243582	Eh
Electronic Energy	-4612.08640187	Eh
One Electron Energy	-7961.00844165	Eh
Two Electron Energy	3348.92203978	Eh
Potential Energy	-3911.05612012	Eh
Kinetic Energy	1952.63215407	Eh
Virial Ratio	2.00296616
Dispersion correction	-0.025863112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.15994	11.04360	-0.11634
y	-16.09416	15.17451	-0.91964
z	-12.44954	12.30620	-0.14334
μ [Debye]			2.38418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42396605	Eh
Final Single Point Energy	-1958.44982916
Nuclear Repulsion	2653.66243582	Eh
Dispersion correction	-0.025863112	Eh

Report data

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