Cypermethrin_CONF50_water

Title:	Cypermethrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456974
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_CONF50_water
Cl	-1.543454	-5.640165	0.154917
Cl	-3.886912	-5.107714	1.748655
O	1.082482	-0.120281	1.378777
O	1.519156	-1.655388	-0.186762
O	1.828668	4.094254	-1.562948
N	2.814493	1.601531	3.600742
C	-1.534053	-1.210903	-0.818155
C	-1.339739	-2.502495	-0.081462
C	-0.743526	-1.223434	0.477590
C	-0.832016	-1.042341	-2.143288
C	-2.864444	-0.500790	-0.765154
C	-2.421551	-3.141995	0.676054
C	0.717669	-1.060269	0.489072
C	-2.581981	-4.448975	0.837132
C	2.463227	0.225386	1.407707
C	2.860584	1.055822	0.210604
C	2.641167	0.987236	2.644192
C	2.130895	2.200820	-0.089672
C	3.926948	0.661713	-0.581806
C	2.470474	2.940851	-1.212140
C	4.268342	1.426983	-1.688752
C	3.539322	2.557640	-2.014849
C	0.506391	4.285994	-1.236263
C	-0.459173	3.316546	-1.480973
C	0.158048	5.522064	-0.713087
C	-1.785525	3.597993	-1.187486
C	-1.174915	5.793508	-0.436215
C	-2.150054	4.833171	-0.666608
H	-0.620140	-3.174470	-0.535018
H	-1.254509	-0.782684	1.325689
H	-0.534860	-0.002517	-2.294367
H	-1.516952	-1.308313	-2.949583
H	0.050474	-1.667756	-2.249239
H	-3.322046	-0.517656	0.222679
H	-3.564341	-0.951487	-1.470218
H	-2.738348	0.545764	-1.046681
H	-3.147626	-2.500755	1.161024
H	3.096184	-0.664616	1.479894
H	1.310906	2.507866	0.548938
H	4.484346	-0.233557	-0.338880
H	5.098632	1.130120	-2.314986
H	3.796545	3.146856	-2.885646
H	-0.189643	2.353506	-1.898167
H	0.922065	6.267459	-0.531714
H	-2.539340	2.844450	-1.375534
H	-1.446744	6.759738	-0.031731
H	-3.187307	5.045438	-0.444808

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	1.721305
Cl2	C14	1.722689
O3	C15	1.423650
O3	C13	1.344709
O4	C13	1.205529
O5	C20	1.365767
O5	C23	1.375465
N6	C17	1.149951
C7	C8	1.499561
C7	C10	1.509055
C7	C9	1.517908
C7	C11	1.508976
C8	H29	1.084014
C8	C9	1.517895
C8	C12	1.467347
C9	H30	1.083806
C9	C13	1.470322
C10	H32	1.090867
C10	H31	1.091953
C10	H33	1.086811
C11	H35	1.090917
C11	H36	1.091070
C11	H34	1.088806
C12	C14	1.326605
C12	H37	1.083314
C15	C16	1.510156
C15	C17	1.463206
C15	H38	1.094509
C16	C19	1.385773
C16	C18	1.390551
C18	C20	1.386685
C18	H39	1.083735
C19	C21	1.388351
C19	H40	1.082226
C20	C22	1.390550
C21	C22	1.384267
C21	H41	1.081517
C22	H42	1.082417
C23	C24	1.389973
C23	C25	1.386696
C24	H43	1.083579
C24	C26	1.387284
C25	H44	1.082697
C25	C27	1.388211
C26	C28	1.389194
C26	H45	1.082324
C27	C28	1.387885
C27	H46	1.082173
C28	H47	1.081733

Solvation input


CPCM Dielectric	-0.03856912Eh
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	-2050.67320083	Eh
Nuclear Repulsion	2776.80885527	Eh
Electronic Energy	-4827.48205610	Eh
One Electron Energy	-8328.49177443	Eh
Two Electron Energy	3501.00971833	Eh
Potential Energy	-4095.12720881	Eh
Kinetic Energy	2044.45400799	Eh
Virial Ratio	2.00304198
Dispersion correction	-0.025544374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.17319	-3.33758	-1.16439
y	32.50593	-32.03478	0.47115
z	-17.04443	15.57599	-1.46844
μ [Debye]			4.91172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67320083	Eh
Final Single Point Energy	-2050.6987452
CPCM Dielectric	-0.03856912	Eh
Nuclear Repulsion	2776.80885527	Eh
Dispersion correction	-0.025544374	Eh

Report data

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