Cypermethrin_CONF64_water

Title:	Cypermethrin_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456986
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_CONF64_water
Cl	-2.190841	0.160949	0.649610
Cl	-4.267561	-0.833345	-1.086562
O	2.099444	-2.087166	0.329292
O	2.253084	-2.243154	-1.890374
O	0.328804	2.608312	1.083010
N	4.156046	-1.287308	2.784245
C	-0.265872	-3.970281	0.266720
C	-0.771758	-2.574860	0.069622
C	0.330756	-3.125270	-0.837740
C	0.482886	-4.280707	1.541276
C	-1.094155	-5.141827	-0.207844
C	-2.072272	-2.262863	-0.531412
C	1.643643	-2.463498	-0.871819
C	-2.745655	-1.135106	-0.338514
C	3.216095	-1.207628	0.347672
C	2.804219	0.201503	-0.004654
C	3.729919	-1.268396	1.716195
C	1.730125	0.779577	0.662824
C	3.472080	0.897567	-0.999700
C	1.341700	2.068729	0.340252
C	3.074081	2.191844	-1.308162
C	2.015156	2.787119	-0.642651
C	-0.652696	3.367063	0.499351
C	-1.230163	4.344736	1.298007
C	-1.111001	3.145162	-0.793399
C	-2.277569	5.104638	0.798815
C	-2.151591	3.922248	-1.282458
C	-2.739556	4.902762	-0.494737
H	-0.426082	-1.865553	0.812420
H	0.009180	-3.401805	-1.835094
H	1.267342	-5.017292	1.361286
H	-0.212704	-4.712392	2.262750
H	0.932005	-3.409519	2.009887
H	-1.885236	-5.362943	0.510226
H	-0.465584	-6.029265	-0.293385
H	-1.556548	-4.977992	-1.180274
H	-2.519289	-2.992114	-1.196254
H	4.013998	-1.554830	-0.316104
H	1.198735	0.242391	1.439978
H	4.298540	0.438467	-1.526158
H	3.595936	2.746344	-2.076133
H	1.724084	3.800789	-0.886230
H	-0.867215	4.501164	2.305995
H	-0.677608	2.372971	-1.415341
H	-2.728309	5.862081	1.426486
H	-2.508621	3.749250	-2.289179
H	-3.553210	5.499851	-0.883794

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	1.721617
Cl2	C14	1.722450
O3	C15	1.421561
O3	C13	1.338674
O4	C13	1.207238
O5	C20	1.367040
O5	C23	1.371023
N6	C17	1.150075
C7	C8	1.497320
C7	C11	1.511219
C7	C9	1.513222
C7	C10	1.510462
C8	H29	1.083678
C8	C12	1.466261
C8	C9	1.530292
C9	C13	1.470638
C9	H30	1.083789
C10	H32	1.091202
C10	H31	1.091020
C10	H33	1.086404
C11	H35	1.090855
C11	H34	1.091021
C11	H36	1.089160
C12	H37	1.083349
C12	C14	1.327588
C15	C16	1.509777
C15	C17	1.463066
C15	H38	1.094439
C16	C18	1.390458
C16	C19	1.385879
C18	C20	1.384500
C18	H39	1.083934
C19	H40	1.082112
C19	C21	1.388778
C20	C22	1.391304
C21	C22	1.385128
C21	H41	1.081472
C22	H42	1.082396
C23	C24	1.388223
C23	C25	1.389419
C24	H43	1.082701
C24	C26	1.386976
C25	C27	1.387757
C25	H44	1.082091
C26	C28	1.388331
C26	H45	1.082062
C27	C28	1.388386
C27	H46	1.082075
C28	H47	1.081625

Solvation input


CPCM Dielectric	-0.03781662Eh
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	-2050.66929758	Eh
Nuclear Repulsion	2900.73541281	Eh
Electronic Energy	-4951.40471039	Eh
One Electron Energy	-8577.04580882	Eh
Two Electron Energy	3625.64109843	Eh
Potential Energy	-4095.13393282	Eh
Kinetic Energy	2044.46463524	Eh
Virial Ratio	2.00303486
Dispersion correction	-0.027349846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98459	-9.78750	-0.80291
y	-8.46388	7.89060	-0.57329
z	-1.23994	-0.10863	-1.34856
μ [Debye]			4.24712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66929758	Eh
Final Single Point Energy	-2050.69664743
CPCM Dielectric	-0.03781662	Eh
Nuclear Repulsion	2900.73541281	Eh
Dispersion correction	-0.027349846	Eh

Report data

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