Cypermethrin_CONF31_octanol

Title:	Cypermethrin_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456823
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_CONF31_octanol
Cl	-2.164933	-5.350398	0.001384
Cl	-3.900276	-4.696765	2.211116
O	1.377158	-0.279111	1.149905
O	1.366289	-1.495469	-0.727635
O	1.747863	4.349123	-0.875521
N	3.677271	0.290533	3.450186
C	-1.711196	-0.961749	-0.670621
C	-1.468794	-2.274861	0.012523
C	-0.682761	-1.044521	0.439012
C	-1.289770	-0.840190	-2.114364
C	-2.951038	-0.162295	-0.349231
C	-2.424126	-2.844816	0.969246
C	0.765237	-0.991361	0.184171
C	-2.774824	-4.122275	1.041238
C	2.771242	-0.076028	1.026246
C	3.116322	1.125848	0.171883
C	3.259738	0.129697	2.392753
C	2.211777	2.166955	0.021696
C	4.377860	1.194234	-0.405615
C	2.580309	3.277847	-0.727904
C	4.736762	2.320383	-1.129998
C	3.840561	3.364157	-1.301263
C	0.418107	4.142967	-1.134670
C	-0.005031	3.233458	-2.096432
C	-0.497355	4.921588	-0.442071
C	-1.361610	3.111351	-2.360464
C	-1.851058	4.791813	-0.720407
C	-2.289445	3.884918	-1.675098
H	-0.905978	-2.989935	-0.577014
H	-0.988010	-0.594038	1.376429
H	-2.151693	-1.033652	-2.755594
H	-0.509962	-1.542311	-2.398702
H	-0.936644	0.168614	-2.334964
H	-3.810197	-0.552505	-0.897901
H	-2.812721	0.878686	-0.647383
H	-3.201260	-0.164270	0.710886
H	-2.882337	-2.174466	1.686684
H	3.273314	-0.966574	0.633200
H	1.234742	2.127700	0.487557
H	5.077105	0.375912	-0.286870
H	5.718832	2.381146	-1.580053
H	4.114188	4.240076	-1.875935
H	0.711401	2.634168	-2.644889
H	-0.152055	5.626169	0.304132
H	-1.692760	2.409603	-3.115045
H	-2.564783	5.400781	-0.180602
H	-3.345438	3.784434	-1.888880

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	1.720915
Cl2	C14	1.722003
O3	C15	1.414215
O3	C13	1.346993
O4	C13	1.202821
O5	C23	1.370368
O5	C20	1.364694
N6	C17	1.148201
C7	C8	1.499903
C7	C10	1.508897
C7	C9	1.515195
C7	C11	1.509843
C8	C9	1.521012
C8	C12	1.467251
C8	H29	1.084272
C9	H30	1.083911
C9	C13	1.471213
C10	H32	1.087163
C10	H31	1.091565
C10	H33	1.091351
C11	H34	1.091539
C11	H35	1.091635
C11	H36	1.089249
C12	C14	1.326678
C12	H37	1.083533
C15	C17	1.465705
C15	H38	1.095278
C15	C16	1.514438
C16	C18	1.387322
C16	C19	1.389122
C18	C20	1.389891
C18	H39	1.083127
C19	H40	1.082910
C19	C21	1.386273
C20	C22	1.387236
C21	C22	1.386352
C21	H41	1.081990
C22	H42	1.082753
C23	C25	1.387089
C23	C24	1.389690
C24	H43	1.083157
C24	C26	1.387418
C25	H44	1.082814
C25	C27	1.388101
C26	H45	1.082360
C26	C28	1.388888
C27	H46	1.082421
C27	C28	1.387832
C28	H47	1.082091

Solvation input


CPCM Dielectric	-0.03136219Eh
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	-2050.68556743	Eh
Nuclear Repulsion	2780.54754337	Eh
Electronic Energy	-4831.23311080	Eh
One Electron Energy	-8335.86098859	Eh
Two Electron Energy	3504.62787779	Eh
Potential Energy	-4095.15450052	Eh
Kinetic Energy	2044.46893309	Eh
Virial Ratio	2.00304071
Dispersion correction	-0.025788303	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.47826	-3.61834	-1.14008
y	32.23694	-31.33845	0.89850
z	-17.83990	16.30049	-1.53941
μ [Debye]			5.37809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68556743	Eh
Final Single Point Energy	-2050.71135573
CPCM Dielectric	-0.03136219	Eh
Nuclear Repulsion	2780.54754337	Eh
Dispersion correction	-0.025788303	Eh

Report data

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