Cypermethrin_CONF75_octanol

Title:	Cypermethrin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456893
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_CONF75_octanol
Cl	-1.396828	-5.845987	-0.501643
Cl	-3.731867	-5.670611	1.182514
O	0.860805	-0.077575	1.508171
O	1.577029	-1.684083	0.132660
O	1.203813	3.657478	-2.006253
N	2.226378	2.086285	3.594132
C	-1.464166	-1.425403	-0.752983
C	-1.193231	-2.737501	-0.069528
C	-0.765317	-1.449255	0.594689
C	-0.688344	-1.112792	-2.008597
C	-2.862405	-0.859061	-0.765173
C	-2.270386	-3.521247	0.548354
C	0.669536	-1.129792	0.695151
C	-2.434288	-4.831022	0.423072
C	2.184277	0.434049	1.571531
C	2.570386	1.173429	0.310840
C	2.187198	1.351004	2.713131
C	1.675295	2.083766	-0.239128
C	3.804077	0.943540	-0.277290
C	2.037220	2.778755	-1.383866
C	4.148645	1.643079	-1.425870
C	3.274933	2.562927	-1.979468
C	0.296294	4.388610	-1.285775
C	0.648272	5.054262	-0.117924
C	-0.985125	4.495350	-1.804590
C	-0.304164	5.823404	0.534238
C	-1.923633	5.279447	-1.148476
C	-1.590665	5.940705	0.024816
H	-0.386525	-3.313190	-0.508817
H	-1.366417	-1.099600	1.427032
H	0.273152	-1.618677	-2.059866
H	-0.512206	-0.039088	-2.099344
H	-1.265479	-1.425652	-2.880281
H	-3.458171	-1.330836	-1.548590
H	-2.832104	0.211793	-0.972326
H	-3.388027	-0.991484	0.179694
H	-2.994728	-2.997006	1.160010
H	2.909500	-0.357581	1.784620
H	0.707770	2.246745	0.220920
H	4.489721	0.225461	0.154065
H	5.108953	1.472133	-1.894119
H	3.544736	3.110932	-2.873403
H	1.651645	4.979930	0.282589
H	-1.241967	3.974678	-2.718502
H	-0.031766	6.340369	1.445131
H	-2.921994	5.365202	-1.556999
H	-2.325957	6.547018	0.537169

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	1.720923
Cl2	C14	1.722026
O3	C15	1.420335
O3	C13	1.343408
O4	C13	1.202987
O5	C20	1.361649
O5	C23	1.370122
N6	C17	1.148188
C7	C10	1.508705
C7	C8	1.504034
C7	C9	1.518281
C7	C11	1.508630
C8	C9	1.511249
C8	C12	1.468434
C8	H29	1.084051
C9	H30	1.084608
C9	C13	1.473415
C10	H32	1.091833
C10	H33	1.091237
C10	H31	1.087668
C11	H35	1.091127
C11	H36	1.089306
C11	H34	1.091444
C12	C14	1.325922
C12	H37	1.083339
C15	C16	1.511656
C15	C17	1.464263
C15	H38	1.094547
C16	C19	1.385907
C16	C18	1.390096
C18	H39	1.083656
C18	C20	1.387236
C19	C21	1.388279
C19	H40	1.082503
C20	C22	1.390416
C21	C22	1.384183
C21	H41	1.081976
C22	H42	1.082692
C23	C24	1.389553
C23	C25	1.386577
C24	C26	1.387094
C24	H43	1.082910
C25	H44	1.082729
C25	C27	1.387837
C26	H45	1.082210
C26	C28	1.388652
C27	H46	1.082114
C27	C28	1.387351
C28	H47	1.082024

Solvation input


CPCM Dielectric	-0.03125854Eh
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	-2050.68673988	Eh
Nuclear Repulsion	2750.85560989	Eh
Electronic Energy	-4801.54234977	Eh
One Electron Energy	-8276.99303354	Eh
Two Electron Energy	3475.45068377	Eh
Potential Energy	-4095.17818044	Eh
Kinetic Energy	2044.49144056	Eh
Virial Ratio	2.00303024
Dispersion correction	-0.024550147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.60504	-4.26738	-0.66234
y	35.63985	-35.03067	0.60919
z	-11.58872	10.60444	-0.98429
μ [Debye]			3.38987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68673988	Eh
Final Single Point Energy	-2050.71129003
CPCM Dielectric	-0.03125854	Eh
Nuclear Repulsion	2750.85560989	Eh
Dispersion correction	-0.024550147	Eh

Report data

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