Cypermethrin_CONF32_water

Title:	Cypermethrin_CONF32_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456954
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_CONF32_water
Cl	-2.210670	-5.305063	-0.119013
Cl	-3.956707	-4.692091	2.092306
O	1.389794	-0.292997	1.198852
O	1.384245	-1.470712	-0.702689
O	1.727125	4.317667	-0.894379
N	3.692044	0.370003	3.471403
C	-1.682732	-0.923964	-0.669537
C	-1.459450	-2.249923	-0.006159
C	-0.671904	-1.032780	0.455096
C	-1.234401	-0.777334	-2.103434
C	-2.923032	-0.124617	-0.351158
C	-2.433380	-2.828490	0.926439
C	0.777289	-0.983153	0.216634
C	-2.809051	-4.100366	0.953906
C	2.782209	-0.078545	1.062088
C	3.110505	1.104049	0.175494
C	3.272755	0.175525	2.417971
C	2.205493	2.145876	0.030705
C	4.356538	1.155133	-0.435705
C	2.557641	3.239185	-0.750497
C	4.698992	2.265018	-1.192830
C	3.801535	3.308436	-1.360866
C	0.380908	4.122583	-1.092172
C	-0.100171	3.160478	-1.971552
C	-0.487810	4.973418	-0.424459
C	-1.468674	3.059627	-2.177999
C	-1.853750	4.863849	-0.645511
C	-2.350436	3.905952	-1.518605
H	-0.892480	-2.958922	-0.598819
H	-0.987727	-0.596276	1.395336
H	-0.490097	-1.511927	-2.399120
H	-0.824320	0.216586	-2.287241
H	-2.095649	-0.904925	-2.760760
H	-3.198231	-0.161400	0.701577
H	-3.769403	-0.491095	-0.934258
H	-2.769913	0.923883	-0.611740
H	-2.884880	-2.170413	1.659165
H	3.293357	-0.974389	0.694101
H	1.241276	2.118205	0.522796
H	5.054380	0.335757	-0.318274
H	5.668607	2.313937	-1.669624
H	4.063449	4.171460	-1.959268
H	0.577820	2.500521	-2.498391
H	-0.097450	5.718885	0.256671
H	-1.845559	2.313692	-2.865415
H	-2.530278	5.529781	-0.126085
H	-3.415442	3.820256	-1.687568

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	1.720613
Cl2	C14	1.721397
O3	C15	1.415455
O3	C13	1.347676
O4	C13	1.204684
O5	C23	1.374584
O5	C20	1.368789
N6	C17	1.150367
C7	C8	1.499364
C7	C10	1.509491
C7	C9	1.516052
C7	C11	1.509525
C8	C9	1.521322
C8	C12	1.467317
C8	H29	1.084150
C9	H30	1.083666
C9	C13	1.469519
C10	H31	1.086759
C10	H33	1.090919
C10	H32	1.090793
C11	H35	1.091172
C11	H36	1.091192
C11	H34	1.088733
C12	C14	1.326481
C12	H37	1.083423
C15	C17	1.464106
C15	H38	1.095090
C15	C16	1.514053
C16	C18	1.387593
C16	C19	1.388802
C18	C20	1.389104
C18	H39	1.082882
C19	H40	1.082659
C19	C21	1.386491
C20	C22	1.387306
C21	C22	1.386501
C21	H41	1.081609
C22	H42	1.082356
C23	C25	1.387239
C23	C24	1.389386
C24	H43	1.082947
C24	C26	1.387657
C25	H44	1.082608
C25	C27	1.388042
C26	H45	1.082128
C26	C28	1.388730
C27	H46	1.082109
C27	C28	1.388005
C28	H47	1.081726

Solvation input


CPCM Dielectric	-0.03720679Eh
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	-2050.67229562	Eh
Nuclear Repulsion	2787.48642658	Eh
Electronic Energy	-4838.15872221	Eh
One Electron Energy	-8349.68163162	Eh
Two Electron Energy	3511.52290941	Eh
Potential Energy	-4095.12705639	Eh
Kinetic Energy	2044.45476077	Eh
Virial Ratio	2.00304117
Dispersion correction	-0.026175786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.79620	-4.00034	-1.20414
y	32.22819	-31.38116	0.84703
z	-16.98098	15.49003	-1.49095
μ [Debye]			5.32585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67229562	Eh
Final Single Point Energy	-2050.69847141
CPCM Dielectric	-0.03720679	Eh
Nuclear Repulsion	2787.48642658	Eh
Dispersion correction	-0.026175786	Eh

Report data

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