Cypermethrin_CONF29_octanol

Title:	Cypermethrin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456818
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_CONF29_octanol
Cl	-2.712395	0.417224	-1.029517
Cl	-4.313615	-1.352830	-2.653271
O	1.665404	-1.408339	-0.193592
O	2.419250	-3.477351	-0.549920
O	0.810592	3.496671	-0.109177
N	3.849264	-1.781077	2.335652
C	-0.790221	-3.232935	0.703498
C	-1.074360	-2.162351	-0.316079
C	0.077021	-3.117014	-0.533876
C	-0.250340	-2.789840	2.041758
C	-1.674930	-4.451091	0.792380
C	-2.229422	-2.229985	-1.219473
C	1.494283	-2.716142	-0.438788
C	-2.975724	-1.192706	-1.578844
C	2.982195	-0.945537	0.009704
C	3.000850	0.567997	-0.023426
C	3.467621	-1.424054	1.312885
C	1.830494	1.311927	-0.028774
C	4.240814	1.196714	-0.049776
C	1.915355	2.700805	-0.045661
C	4.305666	2.579438	-0.072038
C	3.145905	3.339386	-0.063136
C	-0.336518	3.178787	0.565700
C	-0.325769	2.618508	1.837423
C	-1.535034	3.506936	-0.053743
C	-1.531856	2.378002	2.480754
C	-2.731588	3.274425	0.608703
C	-2.737192	2.702864	1.873858
H	-0.802931	-1.164045	0.004571
H	-0.069134	-3.908902	-1.260844
H	0.289449	-1.844647	1.999650
H	0.420413	-3.543918	2.458481
H	-1.073453	-2.657715	2.746177
H	-2.581488	-4.224914	1.357178
H	-1.154092	-5.257640	1.311424
H	-1.973710	-4.834191	-0.182587
H	-2.497157	-3.193940	-1.636381
H	3.660420	-1.332977	-0.758115
H	0.862508	0.829453	-0.030506
H	5.151673	0.610296	-0.054947
H	5.267907	3.073546	-0.093149
H	3.193102	4.420863	-0.078777
H	0.606347	2.375015	2.331935
H	-1.528205	3.946338	-1.043533
H	-1.522796	1.940261	3.470686
H	-3.664524	3.533590	0.124505
H	-3.673006	2.513474	2.382985

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	1.721330
Cl2	C14	1.723365
O3	C15	1.410480
O3	C13	1.341548
O4	C13	1.203060
O5	C20	1.363062
O5	C23	1.368346
N6	C17	1.148551
C7	C10	1.509551
C7	C11	1.508149
C7	C8	1.505464
C7	C9	1.515467
C8	H29	1.083100
C8	C12	1.467945
C8	C9	1.511455
C9	C13	1.475931
C9	H30	1.084864
C10	H31	1.089282
C10	H32	1.091880
C10	H33	1.091411
C11	H36	1.089310
C11	H35	1.091421
C11	H34	1.091788
C12	H37	1.083837
C12	C14	1.327427
C15	C16	1.514011
C15	C17	1.470679
C15	H38	1.095283
C16	C18	1.386793
C16	C19	1.390500
C18	C20	1.391571
C18	H39	1.081564
C19	H40	1.083318
C19	C21	1.384423
C20	C22	1.386486
C21	H41	1.081895
C21	C22	1.386595
C22	H42	1.082619
C23	C25	1.388464
C23	C24	1.389715
C24	C26	1.387935
C24	H43	1.082899
C25	C27	1.387313
C25	H44	1.082961
C26	H45	1.082435
C26	C28	1.388054
C27	C28	1.388283
C27	H46	1.082582
C28	H47	1.082047

Solvation input


CPCM Dielectric	-0.03226262Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68363030	Eh
Nuclear Repulsion	2895.90011819	Eh
Electronic Energy	-4946.58374849	Eh
One Electron Energy	-8566.82443866	Eh
Two Electron Energy	3620.24069017	Eh
Potential Energy	-4095.14912895	Eh
Kinetic Energy	2044.46549865	Eh
Virial Ratio	2.00304145
Dispersion correction	-0.027340881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.18337	-10.04898	-0.86561
y	-5.93583	6.21267	0.27684
z	17.35382	-17.84820	-0.49438
μ [Debye]			2.62967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6836303	Eh
Final Single Point Energy	-2050.71097118
CPCM Dielectric	-0.03226262	Eh
Nuclear Repulsion	2895.90011819	Eh
Dispersion correction	-0.027340881	Eh

Report data

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