Cypermethrin_CONF67_water

Title:	Cypermethrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456988
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_CONF67_water
Cl	-2.392172	-4.649308	-2.003557
Cl	-3.463906	-5.912957	0.357522
O	1.835755	-1.052608	1.309383
O	1.303745	-1.417527	-0.829923
O	0.810414	3.827350	0.680381
N	4.485148	-0.159671	3.057094
C	-1.557174	-1.070653	0.578094
C	-1.353629	-2.442744	-0.004585
C	-0.298219	-1.854561	0.902656
C	-1.502189	0.109222	-0.361716
C	-2.524410	-0.870261	1.718399
C	-2.112708	-3.606043	0.470258
C	0.996831	-1.444900	0.334695
C	-2.586312	-4.581515	-0.294336
C	3.060180	-0.466951	0.888369
C	2.856642	0.875359	0.222020
C	3.843606	-0.306283	2.113888
C	1.919403	1.761263	0.737576
C	3.593262	1.204098	-0.905301
C	1.721150	2.979796	0.109395
C	3.394705	2.436130	-1.512940
C	2.460078	3.329987	-1.015688
C	-0.009327	4.579358	-0.128069
C	-0.204409	5.906855	0.221094
C	-0.666007	4.023461	-1.219195
C	-1.069169	6.688000	-0.532843
C	-1.518044	4.819982	-1.970363
C	-1.723264	6.151744	-1.633254
H	-1.096934	-2.448406	-1.057582
H	-0.248149	-2.233216	1.917409
H	-1.147871	1.000618	0.160646
H	-2.505155	0.323641	-0.734967
H	-0.862051	-0.054545	-1.226412
H	-2.499306	-1.678534	2.447691
H	-3.545121	-0.787908	1.341026
H	-2.291574	0.054373	2.248662
H	-2.299764	-3.688511	1.534332
H	3.616185	-1.138662	0.225890
H	1.335658	1.515065	1.616654
H	4.313002	0.503708	-1.308887
H	3.969887	2.702910	-2.389279
H	2.314293	4.287145	-1.499912
H	0.312444	6.322920	1.076523
H	-0.522396	2.982429	-1.482313
H	-1.222856	7.723627	-0.259568
H	-2.029697	4.390825	-2.821918
H	-2.391615	6.765337	-2.222091

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	1.721547
Cl2	C14	1.722738
O3	C15	1.421078
O3	C13	1.344509
O4	C13	1.204691
O5	C20	1.368873
O5	C23	1.375166
N6	C17	1.150091
C7	C11	1.508641
C7	C8	1.504520
C7	C10	1.509427
C7	C9	1.518163
C8	C12	1.467972
C8	H29	1.083848
C8	C9	1.510939
C9	H30	1.084256
C9	C13	1.472262
C10	H33	1.088253
C10	H32	1.091436
C10	H31	1.092241
C11	H34	1.088945
C11	H35	1.091349
C11	H36	1.091027
C12	H37	1.083533
C12	C14	1.326820
C15	C17	1.463375
C15	C16	1.512364
C15	H38	1.095087
C16	C19	1.386193
C16	C18	1.388899
C18	C20	1.385185
C18	H39	1.083582
C19	C21	1.388003
C19	H40	1.082337
C20	C22	1.390849
C21	C22	1.385557
C21	H41	1.081654
C22	H42	1.082533
C23	C24	1.386442
C23	C25	1.389534
C24	H43	1.082592
C24	C26	1.387955
C25	H44	1.083330
C25	C27	1.387323
C26	H45	1.082045
C26	C28	1.387918
C27	C28	1.389010
C27	H46	1.082179
C28	H47	1.081628

Solvation input


CPCM Dielectric	-0.03790233Eh
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	-2050.67270013	Eh
Nuclear Repulsion	2747.12985511	Eh
Electronic Energy	-4797.80255524	Eh
One Electron Energy	-8269.41832948	Eh
Two Electron Energy	3471.61577424	Eh
Potential Energy	-4095.12446876	Eh
Kinetic Energy	2044.45176863	Eh
Virial Ratio	2.00304284
Dispersion correction	-0.025454648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.84458	-2.98575	-1.14116
y	38.70606	-37.52283	1.18323
z	0.50083	-1.36038	-0.85955
μ [Debye]			4.71510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67270013	Eh
Final Single Point Energy	-2050.69815478
CPCM Dielectric	-0.03790233	Eh
Nuclear Repulsion	2747.12985511	Eh
Dispersion correction	-0.025454648	Eh

Report data

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