Cypermethrin_CONF390_octanol

Title:	Cypermethrin_CONF390_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456850
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_CONF390_octanol
Cl	-0.810725	-6.038443	1.591015
Cl	-2.283246	-5.218069	3.930265
O	0.712134	-0.133920	0.162823
O	0.854966	-1.984504	-1.075731
O	1.552874	5.225507	-1.052532
N	3.958130	-1.111396	0.182182
C	-2.203309	-2.220808	-0.344037
C	-1.400572	-3.122786	0.545166
C	-1.008825	-1.661475	0.404349
C	-2.138617	-2.464871	-1.831350
C	-3.553341	-1.721276	0.110791
C	-1.891183	-3.579508	1.850669
C	0.259125	-1.324562	-0.263546
C	-1.687511	-4.781704	2.373919
C	1.896806	0.373485	-0.439581
C	2.077376	1.779664	0.071751
C	3.044939	-0.473212	-0.095059
C	1.746655	2.837473	-0.762969
C	2.507003	2.011205	1.373351
C	1.832467	4.138284	-0.280569
C	2.609259	3.314331	1.832097
C	2.266790	4.380478	1.014686
C	0.539949	5.184017	-1.973574
C	0.769303	5.805896	-3.191834
C	-0.692007	4.606440	-1.691542
C	-0.245994	5.850504	-4.136693
C	-1.692499	4.646453	-2.651634
C	-1.476946	5.266045	-3.875151
H	-0.754054	-3.813689	0.016053
H	-1.257154	-1.016969	1.239778
H	-2.254397	-1.530325	-2.383063
H	-2.957992	-3.122775	-2.125402
H	-1.213074	-2.935709	-2.153356
H	-4.315128	-2.488279	-0.040397
H	-3.844627	-0.845893	-0.471936
H	-3.574218	-1.431247	1.160424
H	-2.456632	-2.877890	2.452101
H	1.806239	0.375209	-1.529210
H	1.424018	2.642170	-1.778519
H	2.764926	1.187483	2.027527
H	2.948516	3.505182	2.841454
H	2.339116	5.398242	1.376868
H	1.733091	6.255534	-3.394894
H	-0.878215	4.133450	-0.735493
H	-0.066761	6.339031	-5.085537
H	-2.651712	4.195283	-2.433541
H	-2.264302	5.296267	-4.616812

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	1.720780
Cl2	C14	1.722651
O3	C13	1.343367
O3	C15	1.422603
O4	C13	1.204240
O5	C20	1.362407
O5	C23	1.369692
N6	C17	1.148068
C7	C11	1.509631
C7	C9	1.516485
C7	C8	1.499544
C7	C10	1.508593
C8	C12	1.467526
C8	H29	1.084109
C8	C9	1.519449
C9	H30	1.083973
C9	C13	1.472172
C10	H33	1.087201
C10	H32	1.091183
C10	H31	1.091407
C11	H35	1.091198
C11	H36	1.089166
C11	H34	1.091545
C12	C14	1.326856
C12	H37	1.083384
C15	C17	1.467583
C15	H38	1.093388
C15	C16	1.507118
C16	C18	1.387477
C16	C19	1.390091
C18	C20	1.390030
C18	H39	1.083319
C19	H40	1.083046
C19	C21	1.385295
C20	C22	1.387436
C21	H41	1.081814
C21	C22	1.386404
C22	H42	1.082705
C23	C25	1.389551
C23	C24	1.386901
C24	H43	1.082726
C24	C26	1.387651
C25	H44	1.082785
C25	C27	1.387214
C26	H45	1.082168
C26	C28	1.387530
C27	C28	1.388291
C27	H46	1.082224
C28	H47	1.082083

Solvation input


CPCM Dielectric	-0.03389913Eh
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	-2050.68708774	Eh
Nuclear Repulsion	2666.97318713	Eh
Electronic Energy	-4717.66027486	Eh
One Electron Energy	-8109.01166245	Eh
Two Electron Energy	3391.35138758	Eh
Potential Energy	-4095.17358470	Eh
Kinetic Energy	2044.48649696	Eh
Virial Ratio	2.00303284
Dispersion correction	-0.022273802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.25114	7.65591	-2.59522
y	33.18847	-30.89504	2.29343
z	-22.37740	21.88925	-0.48816
μ [Debye]			8.89022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68708774	Eh
Final Single Point Energy	-2050.70936154
CPCM Dielectric	-0.03389913	Eh
Nuclear Repulsion	2666.97318713	Eh
Dispersion correction	-0.022273802	Eh

Report data

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