Cypermethrin_CONF19_water

Title:	Cypermethrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456937
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_CONF19_water
Cl	-2.649074	0.203912	0.378340
Cl	-4.555864	-0.819759	-1.524872
O	1.702787	-1.694290	0.295799
O	2.311047	-2.108201	-1.809339
O	0.709490	3.237350	-0.677734
N	3.175361	-0.825122	3.109173
C	-0.470927	-3.797510	-0.119506
C	-1.030550	-2.414922	-0.252214
C	0.173433	-2.826799	-1.091919
C	0.189305	-4.170387	1.186290
C	-1.179185	-4.965879	-0.762780
C	-2.301712	-2.134229	-0.929910
C	1.491208	-2.193847	-0.928110
C	-3.055312	-1.063498	-0.712057
C	2.921491	-1.007382	0.513766
C	2.930535	0.384863	-0.077275
C	3.049698	-0.918508	1.969871
C	1.765035	1.141337	-0.093810
C	4.125308	0.904296	-0.553321
C	1.815775	2.440459	-0.580079
C	4.155256	2.200808	-1.045229
C	3.007081	2.975539	-1.054021
C	-0.278919	3.222662	0.274569
C	-1.558887	3.527538	-0.167735
C	-0.031416	2.986833	1.621384
C	-2.600891	3.587812	0.744739
C	-1.088505	3.034676	2.519963
C	-2.374679	3.332199	2.090346
H	-0.798633	-1.757501	0.576917
H	-0.030895	-3.042027	-2.134325
H	1.019161	-4.859165	1.021289
H	-0.539021	-4.680225	1.818437
H	0.560391	-3.317503	1.748352
H	-2.018468	-5.291539	-0.146285
H	-0.492436	-5.807905	-0.859259
H	-1.558168	-4.743254	-1.759281
H	-2.661593	-2.845139	-1.664150
H	3.776695	-1.581527	0.142505
H	0.831175	0.725834	0.265243
H	5.024205	0.301249	-0.541534
H	5.080981	2.614465	-1.421602
H	3.028472	3.989020	-1.433297
H	-1.736009	3.714775	-1.219424
H	0.966558	2.769593	1.979658
H	-3.597782	3.822995	0.395689
H	-0.896418	2.844093	3.567747
H	-3.191734	3.367595	2.798394

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	1.720559
Cl2	C14	1.723872
O3	C15	1.415836
O3	C13	1.338759
O4	C13	1.206663
O5	C20	1.366908
O5	C23	1.372607
N6	C17	1.150009
C7	C8	1.497444
C7	C11	1.510138
C7	C9	1.517586
C7	C10	1.509982
C8	H29	1.083257
C8	C12	1.467622
C8	C9	1.524573
C9	H30	1.083828
C9	C13	1.471052
C10	H31	1.091009
C10	H33	1.086752
C10	H32	1.090873
C11	H36	1.089130
C11	H35	1.090844
C11	H34	1.091108
C12	C14	1.327342
C12	H37	1.083520
C15	C17	1.464438
C15	H38	1.094921
C15	C16	1.512533
C16	C18	1.389574
C16	C19	1.387052
C18	C20	1.388074
C18	H39	1.083354
C19	H40	1.082507
C19	C21	1.387016
C20	C22	1.389295
C21	H41	1.081543
C21	C22	1.385132
C22	H42	1.082336
C23	C24	1.388128
C23	C25	1.389526
C24	C26	1.386367
C24	H43	1.082811
C25	C27	1.388226
C25	H44	1.082361
C26	C28	1.388225
C26	H45	1.082099
C27	H46	1.082160
C27	C28	1.388285
C28	H47	1.081741

Solvation input


CPCM Dielectric	-0.03743063Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.66981630	Eh
Nuclear Repulsion	2910.59281535	Eh
Electronic Energy	-4961.26263166	Eh
One Electron Energy	-8596.71299640	Eh
Two Electron Energy	3635.45036475	Eh
Potential Energy	-4095.12907686	Eh
Kinetic Energy	2044.45926056	Eh
Virial Ratio	2.00303775
Dispersion correction	-0.027349721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96117	-13.23456	-0.27339
y	-11.91666	10.73813	-1.17853
z	4.40399	-4.95525	-0.55126
μ [Debye]			3.37932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6698163	Eh
Final Single Point Energy	-2050.69716602
CPCM Dielectric	-0.03743063	Eh
Nuclear Repulsion	2910.59281535	Eh
Dispersion correction	-0.027349721	Eh

Report data

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