Permethrin_trans_CONF494_gas

Title:	Permethrin_trans_CONF494_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417951
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF494_gas
Cl	3.322853	-3.895186	-3.513867
Cl	5.417224	-2.175427	-2.524562
O	-1.086454	-1.104302	-0.135467
O	-1.107094	-3.103560	-1.134250
O	-1.792162	3.117643	2.192486
C	1.470968	-3.559507	0.594148
C	1.862770	-3.188344	-0.806120
C	0.877775	-2.321797	-0.043695
C	2.432404	-3.316538	1.734169
C	0.644906	-4.808787	0.783212
C	3.183929	-2.639793	-1.133768
C	-0.526552	-2.257860	-0.508109
C	3.872051	-2.877744	-2.243834
C	-2.440755	-0.889272	-0.495810
C	-2.888347	0.452889	0.010145
C	-2.114868	1.224807	0.862526
C	-4.137330	0.919497	-0.390469
C	-2.592317	2.448130	1.317404
C	-4.604213	2.137165	0.071229
C	-3.840465	2.913884	0.929600
C	-1.794896	4.481844	2.224644
C	-1.700051	5.244715	1.066605
C	-1.834220	5.092305	3.469296
C	-1.652025	6.625979	1.166203
C	-1.775143	6.475087	3.554919
C	-1.689963	7.247656	2.406602
H	1.407766	-3.800524	-1.576361
H	1.260992	-1.382662	0.339540
H	1.893631	-3.304644	2.682679
H	3.177879	-4.111723	1.784229
H	2.963096	-2.368344	1.656106
H	-0.010630	-5.018270	-0.057562
H	1.307821	-5.665710	0.912804
H	0.027534	-4.731298	1.680051
H	3.650015	-1.973078	-0.418852
H	-2.555541	-0.940953	-1.582304
H	-3.070769	-1.677740	-0.072428
H	-1.138834	0.894017	1.188577
H	-4.747969	0.328706	-1.062797
H	-5.578701	2.491719	-0.237483
H	-4.218256	3.861624	1.289672
H	-1.660357	4.765103	0.096950
H	-1.904161	4.482408	4.360379
H	-1.577515	7.219328	0.264355
H	-1.802951	6.949390	4.527070
H	-1.649105	8.326058	2.476720

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	1.717495
Cl2	C13	1.720354
O3	C12	1.335308
O3	C14	1.417821
O4	C12	1.201786
O5	C21	1.364583
O5	C18	1.361714
C6	C10	1.509577
C6	C7	1.500674
C6	C9	1.510974
C6	C8	1.513489
C7	H27	1.084004
C7	C11	1.467557
C7	C8	1.517370
C8	H28	1.084296
C8	C12	1.480508
C9	H29	1.090912
C9	H30	1.091127
C9	H31	1.089403
C10	H34	1.091546
C10	H33	1.091131
C10	H32	1.086513
C11	H35	1.082982
C11	C13	1.327546
C14	H37	1.094464
C14	H36	1.093762
C14	C15	1.502573
C15	C16	1.385886
C15	C17	1.392183
C16	C18	1.389745
C16	H38	1.080913
C17	H39	1.083485
C17	C19	1.383423
C18	C20	1.387513
C19	C20	1.386868
C19	H40	1.081960
C20	H41	1.081938
C21	C22	1.389972
C21	C23	1.386855
C22	C24	1.385683
C22	H42	1.082513
C23	H43	1.082079
C23	C25	1.386689
C24	H44	1.082102
C24	C26	1.387988
C25	C26	1.386633
C25	H45	1.082042
C26	H46	1.081451

Total SCF energy

	Value	Units
Total Energy	-1958.42676972	Eh
Nuclear Repulsion	2367.97171104	Eh
Electronic Energy	-4326.39848076	Eh
One Electron Energy	-7388.85748120	Eh
Two Electron Energy	3062.45900044	Eh
Potential Energy	-3911.03791449	Eh
Kinetic Energy	1952.61114477	Eh
Virial Ratio	2.00297838
Dispersion correction	-0.020353345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.16068	24.72957	-0.43111
y	12.00984	-11.32612	0.68372
z	25.48591	-24.65457	0.83134
μ [Debye]			2.94722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42676972	Eh
Final Single Point Energy	-1958.44712307
Nuclear Repulsion	2367.97171104	Eh
Dispersion correction	-0.020353345	Eh

Report data

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