Permethrin_trans_CONF219_gas

Title:	Permethrin_trans_CONF219_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461182
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_CONF219_gas
Cl	0.254052	-0.933003	2.030461
Cl	1.842391	-2.307990	4.017139
O	-1.338996	-2.038022	-1.390017
O	0.436554	-0.848208	-2.059997
O	-1.052746	3.195980	0.537044
C	2.079675	-3.354460	-1.109443
C	2.020481	-2.309663	-0.047783
C	0.737109	-2.786306	-0.695154
C	2.320022	-4.788824	-0.701147
C	2.692522	-3.002775	-2.442915
C	2.256428	-2.586661	1.385125
C	-0.029845	-1.786886	-1.469380
C	1.544799	-2.015581	2.349062
C	-2.233852	-0.990300	-1.774151
C	-2.377895	-0.018042	-0.637710
C	-1.670390	1.178037	-0.643554
C	-3.155966	-0.358765	0.463022
C	-1.750000	2.031312	0.450793
C	-3.222818	0.494964	1.551929
C	-2.525931	1.691903	1.551714
C	-0.646029	3.836077	-0.599922
C	-1.560902	4.250539	-1.559351
C	0.703730	4.114387	-0.743660
C	-1.111140	4.946873	-2.669725
C	1.140218	4.820918	-1.854657
C	0.238008	5.234693	-2.822420
H	2.320268	-1.314680	-0.367726
H	0.123652	-3.451259	-0.098435
H	1.852852	-5.038058	0.252228
H	1.920124	-5.472136	-1.451690
H	3.389622	-4.988949	-0.610674
H	2.551186	-1.958837	-2.710452
H	3.765166	-3.203211	-2.418904
H	2.262110	-3.613919	-3.238081
H	3.058718	-3.254912	1.674745
H	-1.896373	-0.499098	-2.687466
H	-3.179584	-1.489886	-1.982389
H	-1.041219	1.422298	-1.489605
H	-3.700769	-1.294419	0.472519
H	-3.826514	0.231241	2.410086
H	-2.573908	2.364078	2.398232
H	-2.614572	4.034502	-1.436345
H	1.400422	3.781705	0.014252
H	-1.822428	5.271232	-3.417764
H	2.193750	5.040676	-1.965063
H	0.582536	5.781770	-3.689448

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	1.714500
Cl2	C13	1.719461
O3	C12	1.335382
O3	C14	1.430401
O4	C12	1.203110
O5	C18	1.360167
O5	C21	1.366687
C6	C7	1.490713
C6	C9	1.510587
C6	C10	1.509109
C6	C8	1.515559
C7	H27	1.087303
C7	C11	1.478386
C7	C8	1.514372
C8	C12	1.478677
C8	H28	1.083774
C9	H31	1.091916
C9	H29	1.090545
C9	H30	1.090939
C10	H34	1.091348
C10	H33	1.091474
C10	H32	1.086903
C11	H35	1.083563
C11	C13	1.327299
C14	C15	1.502509
C14	H36	1.090558
C14	H37	1.089660
C15	C16	1.389677
C15	C17	1.390359
C16	C18	1.389968
C16	H38	1.082276
C17	C19	1.385294
C17	H39	1.082751
C18	C20	1.388990
C19	H40	1.081865
C19	C20	1.385032
C20	H41	1.081995
C21	C22	1.388984
C21	C23	1.385629
C22	H42	1.082600
C22	C24	1.385676
C23	H43	1.081891
C23	C25	1.387091
C24	C26	1.387932
C24	H44	1.081990
C25	H45	1.081856
C25	C26	1.386275
C26	H46	1.081541

Total SCF energy

	Value	Units
Total Energy	-1958.42336454	Eh
Nuclear Repulsion	2616.96929934	Eh
Electronic Energy	-4575.39266389	Eh
One Electron Energy	-7887.74648600	Eh
Two Electron Energy	3312.35382211	Eh
Potential Energy	-3911.05550126	Eh
Kinetic Energy	1952.63213671	Eh
Virial Ratio	2.00296586
Dispersion correction	-0.025081144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.90886	-1.93006	-0.02120
y	-2.23290	1.64572	-0.58718
z	-27.36540	26.84789	-0.51751
μ [Debye]			1.99016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42336454	Eh
Final Single Point Energy	-1958.44844569
Nuclear Repulsion	2616.96929934	Eh
Dispersion correction	-0.025081144	Eh

Report data

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