Cypermethrin_CONF406_octanol

Title:	Cypermethrin_CONF406_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456857
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_CONF406_octanol
Cl	0.479322	-4.193913	2.800401
Cl	-1.574245	-5.968612	3.796740
O	0.136993	-0.765215	0.072388
O	1.156068	-2.539298	-0.820619
O	1.420593	4.532833	-1.925701
N	3.205993	-0.614466	1.449327
C	-1.874187	-3.567528	-0.840954
C	-1.005420	-4.289924	0.128847
C	-1.021632	-2.779316	0.146871
C	-1.509847	-3.595866	-2.303846
C	-3.360850	-3.513379	-0.588348
C	-1.552832	-5.040879	1.279267
C	0.197433	-2.065675	-0.264565
C	-0.962982	-5.067449	2.465760
C	1.284944	0.021462	-0.211852
C	0.932937	1.478497	-0.050119
C	2.361994	-0.349069	0.716553
C	1.277518	2.360261	-1.063121
C	0.293951	1.937080	1.096830
C	0.995792	3.713103	-0.923458
C	0.009365	3.288018	1.216165
C	0.359941	4.185223	0.216900
C	0.671347	5.622263	-2.287012
C	1.341721	6.819083	-2.490383
C	-0.697225	5.525568	-2.507480
C	0.632350	7.931707	-2.921743
C	-1.394992	6.648613	-2.927382
C	-0.736592	7.853761	-3.135772
H	-0.099351	-4.720395	-0.291077
H	-1.577327	-2.300117	0.945233
H	-1.839476	-2.683413	-2.804337
H	-2.008126	-4.436151	-2.790499
H	-0.441232	-3.709381	-2.476903
H	-3.802948	-2.647670	-1.084680
H	-3.606159	-3.444447	0.472309
H	-3.848211	-4.405888	-0.985627
H	-2.456240	-5.625020	1.144985
H	1.647738	-0.160909	-1.227510
H	1.769095	2.004703	-1.961133
H	0.025607	1.255834	1.894200
H	-0.483198	3.656211	2.106486
H	0.144132	5.239351	0.337685
H	2.409294	6.877150	-2.318346
H	-1.216550	4.586128	-2.361295
H	1.155688	8.865376	-3.083737
H	-2.460999	6.574918	-3.100308
H	-1.286882	8.724543	-3.467344

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	1.719096
Cl2	C14	1.719664
O3	C13	1.344763
O3	C15	1.420368
O4	C13	1.205195
O5	C20	1.362683
O5	C23	1.370683
N6	C17	1.148794
C7	C11	1.508943
C7	C10	1.507846
C7	C8	1.489002
C7	C9	1.524443
C8	H29	1.087475
C8	C12	1.478871
C8	C9	1.510803
C9	H30	1.084348
C9	C13	1.471286
C10	H33	1.088473
C10	H32	1.091417
C10	H31	1.091658
C11	H35	1.090835
C11	H36	1.091753
C11	H34	1.091443
C12	C14	1.325290
C12	H37	1.084158
C15	H38	1.093819
C15	C16	1.507653
C15	C17	1.469444
C16	C19	1.390717
C16	C18	1.386512
C18	H39	1.083741
C18	C20	1.388905
C19	H40	1.082545
C19	C21	1.385736
C20	C22	1.388388
C21	C22	1.387952
C21	H41	1.082061
C22	H42	1.082750
C23	C24	1.386773
C23	C25	1.389585
C24	H43	1.082904
C24	C26	1.388240
C25	H44	1.083336
C25	C27	1.387237
C26	H45	1.082526
C26	C28	1.387763
C27	C28	1.388992
C27	H46	1.082453
C28	H47	1.082137

Solvation input


CPCM Dielectric	-0.03239218Eh
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	-2050.68518806	Eh
Nuclear Repulsion	2661.02661916	Eh
Electronic Energy	-4711.71180722	Eh
One Electron Energy	-8097.81366815	Eh
Two Electron Energy	3386.10186093	Eh
Potential Energy	-4095.15303367	Eh
Kinetic Energy	2044.46784561	Eh
Virial Ratio	2.00304106
Dispersion correction	-0.023197265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.83495	11.71752	-3.11743
y	26.81955	-25.55313	1.26641
z	-28.89339	27.41958	-1.47381
μ [Debye]			9.33719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68518806	Eh
Final Single Point Energy	-2050.70838532
CPCM Dielectric	-0.03239218	Eh
Nuclear Repulsion	2661.02661916	Eh
Dispersion correction	-0.023197265	Eh

Report data

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