Cypermethrin_CONF20_octanol

Title:	Cypermethrin_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456801
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_CONF20_octanol
Cl	-2.866491	0.123533	0.120648
Cl	-4.403460	-1.014450	-2.037113
O	1.715988	-1.670724	0.462814
O	2.443606	-2.190729	-1.580769
O	0.707950	3.195720	-0.741824
N	3.036494	-0.665407	3.305909
C	-0.465494	-3.752499	0.056861
C	-0.996615	-2.389683	-0.272047
C	0.274830	-2.892325	-0.947547
C	0.070014	-3.985879	1.449849
C	-1.133974	-4.979601	-0.517756
C	-2.188172	-2.186667	-1.103756
C	1.577682	-2.236809	-0.744172
C	-3.030562	-1.166273	-1.005287
C	2.915592	-0.960865	0.711559
C	2.937080	0.405567	0.062984
C	2.975086	-0.812663	2.168514
C	1.766635	1.149002	-0.023941
C	4.141306	0.916520	-0.398269
C	1.817730	2.424130	-0.570768
C	4.173976	2.190494	-0.946263
C	3.019044	2.950365	-1.029763
C	-0.306146	3.212243	0.176510
C	-0.089779	3.090884	1.544198
C	-1.584443	3.423709	-0.320996
C	-1.173321	3.161735	2.408446
C	-2.654690	3.508512	0.556538
C	-2.457755	3.368544	1.923299
H	-0.840077	-1.649441	0.503555
H	0.160274	-3.211466	-1.977201
H	0.915214	-4.676375	1.434101
H	-0.711787	-4.440919	2.060349
H	0.382174	-3.077098	1.957353
H	-1.429199	-4.863862	-1.560066
H	-2.025942	-5.234230	0.057549
H	-0.454300	-5.832076	-0.468965
H	-2.401940	-2.919216	-1.872564
H	3.793438	-1.539190	0.404465
H	0.826348	0.741738	0.327066
H	5.046269	0.325863	-0.331317
H	5.107908	2.597880	-1.310052
H	3.042504	3.945643	-1.455306
H	0.905933	2.943925	1.943074
H	-1.738072	3.519725	-1.388733
H	-1.004668	3.060740	3.472913
H	-3.650127	3.671712	0.164032
H	-3.296210	3.423597	2.605069

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	1.719956
Cl2	C14	1.724113
O3	C15	1.415918
O3	C13	1.340297
O4	C13	1.204924
O5	C20	1.362433
O5	C23	1.368211
N6	C17	1.148531
C7	C10	1.510513
C7	C8	1.499179
C7	C11	1.510904
C7	C9	1.515524
C8	H29	1.083522
C8	C12	1.467230
C8	C9	1.524966
C9	C13	1.472578
C9	H30	1.084049
C10	H33	1.086686
C10	H31	1.091511
C10	H32	1.091322
C11	H36	1.091353
C11	H34	1.089479
C11	H35	1.091521
C12	C14	1.326846
C12	H37	1.083232
C15	C17	1.465681
C15	H38	1.095162
C15	C16	1.512695
C16	C18	1.389314
C16	C19	1.387079
C18	C20	1.388374
C18	H39	1.083148
C19	H40	1.082736
C19	C21	1.387218
C20	C22	1.389516
C21	H41	1.081913
C21	C22	1.385007
C22	H42	1.082689
C23	C25	1.387902
C23	C24	1.390005
C24	C26	1.387807
C24	H43	1.082655
C25	C27	1.386610
C25	H44	1.082997
C26	H45	1.082467
C26	C28	1.388491
C27	C28	1.387952
C27	H46	1.082400
C28	H47	1.082057

Solvation input


CPCM Dielectric	-0.03189479Eh
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	-2050.68322373	Eh
Nuclear Repulsion	2900.75751058	Eh
Electronic Energy	-4951.44073431	Eh
One Electron Energy	-8576.97479334	Eh
Two Electron Energy	3625.53405903	Eh
Potential Energy	-4095.15306436	Eh
Kinetic Energy	2044.46984062	Eh
Virial Ratio	2.00303912
Dispersion correction	-0.027058794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02416	-13.22060	-0.19644
y	-10.79186	9.72316	-1.06870
z	7.16054	-7.67654	-0.51600
μ [Debye]			3.05752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68322373	Eh
Final Single Point Energy	-2050.71028253
CPCM Dielectric	-0.03189479	Eh
Nuclear Repulsion	2900.75751058	Eh
Dispersion correction	-0.027058794	Eh

Report data

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