Cypermethrin_CONF14_octanol

Title:	Cypermethrin_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456764
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_CONF14_octanol
Cl	-3.160556	-0.971651	1.879472
Cl	-4.793524	-0.549707	-0.461825
O	1.715385	-1.442831	0.347054
O	2.301488	-1.767668	-1.780491
O	1.134710	3.510555	-0.624338
N	3.194371	-0.773479	3.208995
C	-0.537615	-3.469225	-0.432147
C	-1.029084	-2.080348	-0.128467
C	0.081539	-2.277740	-1.136229
C	0.215522	-4.202452	0.649679
C	-1.373939	-4.381992	-1.294930
C	-2.333564	-1.599661	-0.607299
C	1.466503	-1.820367	-0.915057
C	-3.289228	-1.105434	0.168895
C	2.991483	-0.880216	0.606046
C	3.135979	0.511358	0.028743
C	3.092462	-0.831627	2.066683
C	2.029657	1.353658	0.001954
C	4.366387	0.931302	-0.448195
C	2.164260	2.628438	-0.529913
C	4.488279	2.217499	-0.959855
C	3.397281	3.066060	-1.007973
C	-0.109236	3.130933	-0.174598
C	-0.428756	3.275082	1.167178
C	-1.030759	2.633462	-1.083255
C	-1.696661	2.913549	1.601148
C	-2.298055	2.280370	-0.638245
C	-2.632666	2.416918	0.702205
H	-0.725190	-1.698445	0.839170
H	-0.196159	-2.185496	-2.180857
H	0.730747	-3.541133	1.343340
H	0.953602	-4.880916	0.217318
H	-0.481038	-4.805012	1.235252
H	-2.154348	-4.859515	-0.699328
H	-0.752401	-5.171756	-1.721038
H	-1.856186	-3.863220	-2.122725
H	-2.538078	-1.647777	-1.670689
H	3.795712	-1.526887	0.239487
H	1.076142	1.010887	0.383315
H	5.219671	0.265101	-0.428581
H	5.443451	2.558772	-1.337056
H	3.491375	4.063485	-1.418849
H	0.305363	3.662310	1.863681
H	-0.761483	2.527768	-2.126983
H	-1.952290	3.021209	2.647449
H	-3.023352	1.896706	-1.344509
H	-3.620391	2.140114	1.046564

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	1.720619
Cl2	C14	1.723237
O3	C15	1.418463
O3	C13	1.340671
O4	C13	1.203725
O5	C23	1.376147
O5	C20	1.359051
N6	C17	1.148322
C7	C8	1.504242
C7	C11	1.508965
C7	C9	1.516153
C7	C10	1.508372
C8	H29	1.083754
C8	C12	1.470377
C8	C9	1.512624
C9	C13	1.475206
C9	H30	1.084838
C10	H31	1.088102
C10	H32	1.091793
C10	H33	1.091407
C11	H34	1.091700
C11	H35	1.091606
C11	H36	1.089464
C12	C14	1.326662
C12	H37	1.083946
C15	C17	1.464929
C15	H38	1.095141
C15	C16	1.513485
C16	C18	1.390732
C16	C19	1.384820
C18	C20	1.387827
C18	H39	1.082644
C19	H40	1.082729
C19	C21	1.389589
C20	C22	1.392981
C21	H41	1.082174
C21	C22	1.382985
C22	H42	1.082834
C23	C25	1.386485
C23	C24	1.386807
C24	C26	1.388027
C24	H43	1.083509
C25	C27	1.388793
C25	H44	1.083074
C26	C28	1.389549
C26	H45	1.082443
C27	C28	1.388314
C27	H46	1.082618
C28	H47	1.082037

Solvation input


CPCM Dielectric	-0.03189127Eh
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	-2050.68415325	Eh
Nuclear Repulsion	2929.10082064	Eh
Electronic Energy	-4979.78497389	Eh
One Electron Energy	-8633.50199979	Eh
Two Electron Energy	3653.71702590	Eh
Potential Energy	-4095.14857484	Eh
Kinetic Energy	2044.46442160	Eh
Virial Ratio	2.00304223
Dispersion correction	-0.028865370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40701	-14.88385	-0.47684
y	-9.58225	8.66082	-0.92142
z	-7.87124	6.61392	-1.25733
μ [Debye]			4.14342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68415325	Eh
Final Single Point Energy	-2050.71301862
CPCM Dielectric	-0.03189127	Eh
Nuclear Repulsion	2929.10082064	Eh
Dispersion correction	-0.028865370	Eh

Report data

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