Permethrin_trans_CONF150_water

Title:	Permethrin_trans_CONF150_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417757
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_CONF150_water
Cl	2.643139	0.882327	0.613984
Cl	4.994779	-0.677989	1.222672
O	-1.438125	-1.915280	0.330285
O	-1.353091	-3.978112	1.171457
O	-2.191995	2.794854	-1.117736
C	0.978717	-2.795444	-1.339536
C	1.375027	-1.872012	-0.223309
C	0.562547	-3.118026	0.082265
C	1.999164	-3.726852	-1.948546
C	-0.015690	-2.284650	-2.353967
C	2.752425	-1.794513	0.277311
C	-0.826288	-3.060495	0.581056
C	3.366950	-0.679704	0.653743
C	-2.793618	-1.749284	0.735369
C	-3.306639	-0.460331	0.160447
C	-2.452683	0.583558	-0.178651
C	-4.679181	-0.313806	-0.014690
C	-2.982544	1.760966	-0.691883
C	-5.192845	0.868862	-0.523073
C	-4.350088	1.915081	-0.864844
C	-1.012397	3.095404	-0.484346
C	-0.893109	3.108274	0.900203
C	0.053055	3.466848	-1.292017
C	0.309738	3.500656	1.470109
C	1.244767	3.870943	-0.707411
C	1.379563	3.888840	0.674104
H	0.821146	-0.941161	-0.196536
H	1.112549	-3.939561	0.527049
H	2.611609	-3.195277	-2.679025
H	2.665262	-4.176249	-1.213346
H	1.493950	-4.541286	-2.470261
H	0.525226	-1.877254	-3.209629
H	-0.647236	-3.095189	-2.721680
H	-0.659695	-1.495143	-1.975291
H	3.318312	-2.715152	0.355223
H	-3.403730	-2.584561	0.385785
H	-2.850052	-1.729893	1.827489
H	-1.381750	0.484391	-0.057073
H	-5.345940	-1.128600	0.238225
H	-6.260249	0.977707	-0.661047
H	-4.746234	2.836792	-1.270777
H	-1.725473	2.827013	1.532681
H	-0.055112	3.451024	-2.369063
H	0.403566	3.512849	2.548190
H	2.071959	4.166890	-1.338865
H	2.310192	4.202646	1.127582

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	1.722041
Cl2	C13	1.724387
O3	C14	1.424433
O3	C12	1.322402
O4	C12	1.211658
O5	C18	1.369395
O5	C21	1.372212
C6	C10	1.509578
C6	C9	1.509876
C6	C7	1.501916
C6	C8	1.516171
C7	H27	1.083506
C7	C11	1.467601
C7	C8	1.518568
C8	H28	1.084092
C8	C12	1.476809
C9	H30	1.089111
C9	H31	1.091206
C9	H29	1.091449
C10	H32	1.091201
C10	H34	1.086950
C10	H33	1.091346
C11	H35	1.083455
C11	C13	1.327457
C14	H37	1.093749
C14	H36	1.091849
C14	C15	1.501708
C15	C17	1.391407
C15	C16	1.390659
C16	H38	1.082364
C16	C18	1.389406
C17	H39	1.082785
C17	C19	1.386004
C18	C20	1.387027
C19	H40	1.081774
C19	C20	1.386225
C20	H41	1.082250
C21	C22	1.389738
C21	C23	1.387621
C22	H42	1.082574
C22	C24	1.387659
C23	C25	1.387528
C23	H43	1.082580
C24	C26	1.388826
C24	H44	1.082225
C25	C26	1.388191
C25	H45	1.081927
C26	H46	1.081752

Solvation input


CPCM Dielectric	-0.03103749Eh
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	-1958.43447360	Eh
Nuclear Repulsion	2607.29231011	Eh
Electronic Energy	-4565.72678370	Eh
One Electron Energy	-7867.77123922	Eh
Two Electron Energy	3302.04445552	Eh
Potential Energy	-3910.99309201	Eh
Kinetic Energy	1952.55861841	Eh
Virial Ratio	2.00300931
Dispersion correction	-0.024980701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.76495	19.62803	-0.13692
y	-8.69061	8.64539	-0.04522
z	-13.29706	12.62040	-0.67666
μ [Debye]			1.75856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4344736	Eh
Final Single Point Energy	-1958.4594543
CPCM Dielectric	-0.03103749	Eh
Nuclear Repulsion	2607.29231011	Eh
Dispersion correction	-0.024980701	Eh

Report data

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