Cypermethrin_CONF344_octanol

Title:	Cypermethrin_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456831
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_CONF344_octanol
Cl	-2.597419	-3.739365	-1.180526
Cl	-3.129354	-6.400048	-0.193626
O	0.652226	-1.078556	-0.591671
O	-1.001566	-0.363930	0.728230
O	1.242363	4.692721	0.859537
N	2.181603	-0.008955	-3.308819
C	-0.159240	-2.963463	2.339489
C	-1.451871	-3.156112	1.623085
C	-0.261755	-2.640025	0.853003
C	-0.041945	-1.855353	3.355467
C	0.677585	-4.174743	2.672689
C	-1.983876	-4.502315	1.316104
C	-0.279433	-1.254697	0.362112
C	-2.500113	-4.834411	0.141596
C	0.772868	0.231713	-1.121192
C	1.459291	1.189399	-0.173053
C	1.567177	0.076824	-2.342618
C	1.008652	2.498673	-0.108191
C	2.535722	0.768477	0.599322
C	1.658419	3.401176	0.725305
C	3.153124	1.674397	1.447388
C	2.727082	2.992764	1.509306
C	0.850828	5.412773	-0.236853
C	1.491730	5.306797	-1.465560
C	-0.190012	6.312708	-0.055698
C	1.068799	6.104564	-2.519318
C	-0.592351	7.112997	-1.115038
C	0.028341	7.008433	-2.352195
H	-2.214685	-2.409842	1.832934
H	0.243627	-3.343416	0.200922
H	-0.732180	-1.032917	3.179105
H	0.971021	-1.448628	3.373398
H	-0.254734	-2.248798	4.351265
H	0.350535	-4.617188	3.615754
H	1.726399	-3.895472	2.786526
H	0.624281	-4.947556	1.904965
H	-1.975946	-5.253357	2.098189
H	-0.203594	0.630283	-1.417128
H	0.156420	2.807906	-0.701899
H	2.892945	-0.252040	0.547710
H	3.988000	1.356133	2.057625
H	3.218906	3.701681	2.163346
H	2.314753	4.617693	-1.608162
H	-0.675129	6.388736	0.909492
H	1.565902	6.019857	-3.477151
H	-1.402371	7.816303	-0.970779
H	-0.292947	7.629121	-3.178188

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	1.719477
Cl2	C14	1.720331
O3	C15	1.418362
O3	C13	1.344885
O4	C13	1.203738
O5	C20	1.363528
O5	C23	1.368885
N6	C17	1.148225
C7	C10	1.507938
C7	C8	1.490384
C7	C9	1.524717
C7	C11	1.509469
C8	C12	1.479706
C8	H29	1.087585
C8	C9	1.508558
C9	H30	1.084149
C9	C13	1.469837
C10	H31	1.088085
C10	H33	1.091646
C10	H32	1.091717
C11	H34	1.091829
C11	H36	1.090633
C11	H35	1.091312
C12	H37	1.084336
C12	C14	1.325239
C15	C16	1.512384
C15	C17	1.465196
C15	H38	1.095406
C16	C19	1.390123
C16	C18	1.386175
C18	C20	1.389757
C18	H39	1.083704
C19	H40	1.082463
C19	C21	1.386035
C20	C22	1.386902
C21	H41	1.081988
C21	C22	1.386880
C22	H42	1.082692
C23	C24	1.389859
C23	C25	1.387821
C24	H43	1.082851
C24	C26	1.387699
C25	H44	1.082918
C25	C27	1.387278
C26	H45	1.082465
C26	C28	1.388331
C27	H46	1.082397
C27	C28	1.388074
C28	H47	1.082009

Solvation input


CPCM Dielectric	-0.03094579Eh
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	-2050.68439190	Eh
Nuclear Repulsion	2722.33703841	Eh
Electronic Energy	-4773.02143031	Eh
One Electron Energy	-8220.29420500	Eh
Two Electron Energy	3447.27277469	Eh
Potential Energy	-4095.16669825	Eh
Kinetic Energy	2044.48230635	Eh
Virial Ratio	2.00303357
Dispersion correction	-0.024450189	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.71206	-17.57612	0.13593
y	24.43397	-24.69912	-0.26514
z	18.26317	-16.33534	1.92783
μ [Debye]			4.95834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6843919	Eh
Final Single Point Energy	-2050.70884209
CPCM Dielectric	-0.03094579	Eh
Nuclear Repulsion	2722.33703841	Eh
Dispersion correction	-0.024450189	Eh

Report data

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