Permethrin_trans_CONF141_water

Title:	Permethrin_trans_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461420
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_CONF141_water
Cl	4.997056	-2.036932	-0.895380
Cl	5.120994	-4.870297	-0.371940
O	-1.002503	-1.526382	1.267233
O	0.448261	-0.133093	0.292202
O	-2.957644	3.696245	-0.452173
C	0.644125	-2.574846	-1.703497
C	1.880055	-2.446293	-0.859386
C	0.520023	-2.476185	-0.195247
C	0.286230	-3.908656	-2.312706
C	0.267284	-1.408231	-2.582815
C	2.793531	-3.573118	-0.640611
C	0.015223	-1.251097	0.454885
C	4.118001	-3.493877	-0.633492
C	-1.653385	-0.421698	1.910120
C	-2.533527	0.328155	0.951486
C	-2.312626	1.678424	0.715599
C	-3.571614	-0.329852	0.296931
C	-3.147488	2.373272	-0.151528
C	-4.382677	0.368920	-0.582971
C	-4.183094	1.723773	-0.806775
C	-2.449622	4.551006	0.496160
C	-1.475352	5.449438	0.085248
C	-2.928774	4.566777	1.800721
C	-0.976890	6.375501	0.991774
C	-2.411552	5.488585	2.699138
C	-1.436111	6.395183	2.301250
H	2.344755	-1.467754	-0.891104
H	0.239615	-3.400208	0.297916
H	0.459396	-4.747895	-1.640774
H	-0.769097	-3.923066	-2.588279
H	0.866890	-4.078993	-3.220617
H	0.685443	-1.555088	-3.579099
H	-0.816132	-1.338543	-2.688843
H	0.633549	-0.453409	-2.215542
H	2.361620	-4.550910	-0.462794
H	-2.246818	-0.877697	2.700763
H	-0.922191	0.237975	2.378811
H	-1.489473	2.178587	1.211209
H	-3.751030	-1.382503	0.477119
H	-5.190878	-0.139193	-1.092165
H	-4.823698	2.271603	-1.485993
H	-1.113860	5.427240	-0.935297
H	-3.696362	3.871480	2.118311
H	-0.218878	7.078549	0.669982
H	-2.781132	5.498707	3.716149
H	-1.039615	7.113149	3.006871

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	1.721631
Cl2	C13	1.723060
O3	C14	1.434321
O3	C12	1.330961
O4	C12	1.209926
O5	C21	1.374059
O5	C18	1.369922
C6	C7	1.502189
C6	C9	1.509395
C6	C8	1.516560
C6	C10	1.508708
C7	H27	1.083739
C7	C11	1.466982
C7	C8	1.513823
C8	H28	1.084277
C8	C12	1.475918
C9	H29	1.088945
C9	H30	1.090809
C9	H31	1.091093
C10	H34	1.086612
C10	H33	1.090820
C10	H32	1.090415
C11	H35	1.083625
C11	C13	1.326857
C14	C15	1.501968
C14	H36	1.088675
C14	H37	1.090635
C15	C16	1.388404
C15	C17	1.392494
C16	H38	1.083224
C16	C18	1.389862
C17	H39	1.082927
C17	C19	1.385761
C18	C20	1.386967
C19	C20	1.387641
C19	H40	1.081964
C20	H41	1.082510
C21	C23	1.389861
C21	C22	1.387527
C22	C24	1.388469
C22	H42	1.082904
C23	C25	1.387228
C23	H43	1.083279
C24	H44	1.082778
C24	C26	1.387804
C25	C26	1.389863
C25	H45	1.082129
C26	H46	1.081936

Solvation input


CPCM Dielectric	-0.03122989Eh
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	-1958.43632224	Eh
Nuclear Repulsion	2437.62171995	Eh
Electronic Energy	-4396.05804219	Eh
One Electron Energy	-7529.51221753	Eh
Two Electron Energy	3133.45417534	Eh
Potential Energy	-3910.99891997	Eh
Kinetic Energy	1952.56259773	Eh
Virial Ratio	2.00300821
Dispersion correction	-0.021918246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.81540	32.23929	-1.57611
y	14.59618	-15.54667	-0.95050
z	-2.05385	2.56149	0.50764
μ [Debye]			4.85295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43632224	Eh
Final Single Point Energy	-1958.45824049
CPCM Dielectric	-0.03122989	Eh
Nuclear Repulsion	2437.62171995	Eh
Dispersion correction	-0.021918246	Eh

Report data

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