Cypermethrin_CONF89_water

Title:	Cypermethrin_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457004
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF89_water
Cl	-1.040351	-6.108664	0.391558
Cl	-3.600609	-5.746108	1.669157
O	0.589639	0.013541	1.305317
O	1.546200	-1.658385	0.171489
O	1.323658	3.782138	-2.180174
N	1.600145	2.306441	3.457503
C	-1.361377	-1.906726	-1.014358
C	-1.111142	-2.991875	-0.009108
C	-0.841227	-1.547970	0.366155
C	-0.458036	-1.844361	-2.220686
C	-2.775498	-1.473126	-1.313166
C	-2.210007	-3.693318	0.663761
C	0.548845	-1.116748	0.578039
C	-2.265937	-5.001462	0.876596
C	1.876535	0.583469	1.512404
C	2.394697	1.286472	0.280223
C	1.703950	1.537183	2.608774
C	1.588346	2.226380	-0.351606
C	3.655831	0.984861	-0.210319
C	2.069482	2.878253	-1.476962
C	4.118351	1.640664	-1.343090
C	3.334614	2.590418	-1.975884
C	0.437987	4.611516	-1.534471
C	0.766103	5.268369	-0.354744
C	-0.786610	4.824020	-2.149918
C	-0.154999	6.138510	0.210984
C	-1.692415	5.707231	-1.579154
C	-1.384468	6.362499	-0.395068
H	-0.222606	-3.583190	-0.198801
H	-1.566390	-1.072157	1.016202
H	0.522883	-2.281204	-2.049276
H	-0.320377	-0.812806	-2.549296
H	-0.918595	-2.393297	-3.043582
H	-3.241167	-2.160594	-2.021351
H	-2.774127	-0.480705	-1.765962
H	-3.406071	-1.426238	-0.426607
H	-3.045968	-3.103990	1.021176
H	2.594447	-0.171077	1.849893
H	0.598638	2.444499	0.032368
H	4.271208	0.245520	0.285432
H	5.099946	1.412579	-1.735879
H	3.695548	3.105209	-2.856994
H	1.726386	5.112055	0.120597
H	-1.025372	4.308356	-3.071382
H	0.098085	6.649679	1.130584
H	-2.645862	5.875075	-2.062519
H	-2.094619	7.045761	0.050937

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	C14	1.721400
Cl2	C14	1.721627
O3	C13	1.344675
O3	C15	1.422605
O4	C13	1.205558
O5	C20	1.366663
O5	C23	1.374487
N6	C17	1.150163
C7	C9	1.518248
C7	C8	1.500231
C7	C10	1.508357
C7	C11	1.508984
C8	C9	1.516093
C8	C12	1.467065
C8	H29	1.084036
C9	H30	1.083891
C9	C13	1.470764
C10	H33	1.091148
C10	H32	1.091348
C10	H31	1.087389
C11	H36	1.088948
C11	H35	1.090837
C11	H34	1.091323
C12	C14	1.326525
C12	H37	1.083459
C15	C17	1.463347
C15	H38	1.094822
C15	C16	1.510290
C16	C19	1.386384
C16	C18	1.390265
C18	H39	1.083759
C18	C20	1.386671
C19	C21	1.388226
C19	H40	1.082166
C20	C22	1.390083
C21	C22	1.384451
C21	H41	1.081589
C22	H42	1.082422
C23	C24	1.389558
C23	C25	1.386929
C24	C26	1.387668
C24	H43	1.082833
C25	C27	1.387918
C25	H44	1.082595
C26	H45	1.082132
C26	C28	1.388908
C27	C28	1.387900
C27	H46	1.082070
C28	H47	1.081703

Solvation input


CPCM Dielectric	-0.03647071Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67308315	Eh
Nuclear Repulsion	2720.32484422	Eh
Electronic Energy	-4770.99792736	Eh
One Electron Energy	-8216.09268083	Eh
Two Electron Energy	3445.09475347	Eh
Potential Energy	-4095.13064085	Eh
Kinetic Energy	2044.45755770	Eh
Virial Ratio	2.00304018
Dispersion correction	-0.023653968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79666	-4.38714	-0.59047
y	33.87200	-33.43149	0.44051
z	-17.57872	16.30825	-1.27047
μ [Debye]			3.73289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67308315	Eh
Final Single Point Energy	-2050.69673712
CPCM Dielectric	-0.03647071	Eh
Nuclear Repulsion	2720.32484422	Eh
Dispersion correction	-0.023653968	Eh

Report data

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