Permethrin_trans_CONF93_water

Title:	Permethrin_trans_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410873
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_CONF93_water
Cl	2.516290	-5.457766	0.322843
Cl	4.378435	-5.362523	-1.878125
O	-1.166370	-0.759558	-1.964880
O	-1.097644	-1.990345	-0.100716
O	-1.040330	3.390080	0.836053
C	1.921940	-1.028598	-0.339083
C	1.784786	-2.512154	-0.544398
C	0.910674	-1.564139	-1.334744
C	3.099814	-0.285334	-0.919698
C	1.463530	-0.458674	0.981251
C	2.799606	-3.290749	-1.262868
C	-0.534306	-1.489007	-1.045309
C	3.173251	-4.529748	-0.970323
C	-2.541225	-0.450917	-1.723500
C	-2.709692	0.490185	-0.562739
C	-1.827714	1.551247	-0.385400
C	-3.767460	0.324023	0.322295
C	-1.995092	2.418332	0.683383
C	-3.933983	1.209074	1.378776
C	-3.047199	2.256005	1.577015
C	-1.380364	4.646028	1.270543
C	-2.548093	5.285218	0.871425
C	-0.461910	5.292666	2.086214
C	-2.791480	6.580482	1.306417
C	-0.712928	6.592309	2.501562
C	-1.880199	7.239909	2.120615
H	1.279748	-3.031630	0.261699
H	1.174003	-1.408753	-2.375087
H	3.369859	-0.621399	-1.919547
H	2.872273	0.779646	-0.985047
H	3.975163	-0.397211	-0.277856
H	2.311879	-0.396035	1.664373
H	1.070218	0.551601	0.850922
H	0.699080	-1.059591	1.468475
H	3.286767	-2.826153	-2.111813
H	-2.883509	0.013101	-2.647933
H	-3.124120	-1.361417	-1.574749
H	-0.998976	1.707928	-1.065630
H	-4.455500	-0.501935	0.193490
H	-4.753903	1.071699	2.071111
H	-3.174442	2.923860	2.419125
H	-3.261547	4.790396	0.224944
H	0.445350	4.783743	2.386101
H	-3.701259	7.077689	0.996774
H	0.007169	7.095317	3.133445
H	-2.076444	8.250901	2.451286

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	1.721945
Cl2	C13	1.723394
O3	C14	1.429598
O3	C12	1.333121
O4	C12	1.208696
O5	C21	1.371791
O5	C18	1.370829
C6	C10	1.509382
C6	C9	1.508954
C6	C7	1.503963
C6	C8	1.516840
C7	H27	1.083841
C7	C11	1.467061
C7	C8	1.512432
C8	C12	1.475596
C8	H28	1.084343
C9	H31	1.091198
C9	H29	1.088835
C9	H30	1.090976
C10	H32	1.090997
C10	H33	1.091941
C10	H34	1.087599
C11	H35	1.083459
C11	C13	1.326767
C14	C15	1.503802
C14	H36	1.089517
C14	H37	1.091285
C15	C16	1.391110
C15	C17	1.389161
C16	H38	1.083544
C16	C18	1.386416
C17	C19	1.388235
C17	H39	1.082680
C18	C20	1.389913
C19	H40	1.081882
C19	C20	1.386272
C20	H41	1.082299
C21	C22	1.389766
C21	C23	1.388171
C22	H42	1.082499
C22	C24	1.387863
C23	C25	1.387298
C23	H43	1.082615
C24	C26	1.388595
C24	H44	1.082031
C25	H45	1.082050
C25	C26	1.388174
C26	H46	1.081647

Solvation input


CPCM Dielectric	-0.03164399Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43612238	Eh
Nuclear Repulsion	2446.25019579	Eh
Electronic Energy	-4404.68631817	Eh
One Electron Energy	-7546.54460097	Eh
Two Electron Energy	3141.85828280	Eh
Potential Energy	-3910.99098518	Eh
Kinetic Energy	1952.55486281	Eh
Virial Ratio	2.00301208
Dispersion correction	-0.022668622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.90165	16.40783	-0.49382
y	40.52841	-38.59812	1.93029
z	6.80710	-7.50234	-0.69523
μ [Debye]			5.36388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43612238	Eh
Final Single Point Energy	-1958.458791
CPCM Dielectric	-0.03164399	Eh
Nuclear Repulsion	2446.25019579	Eh
Dispersion correction	-0.022668622	Eh

Report data

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