Cypermethrin_CONF151_water

Title:	Cypermethrin_CONF151_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456927
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_CONF151_water
Cl	-3.783168	-4.235109	-1.082073
Cl	-3.071730	-6.644888	0.334812
O	1.894207	-1.437514	0.276645
O	0.062108	-0.832383	-0.852986
O	1.617821	4.133054	-1.493705
N	5.156349	-1.070739	-0.036374
C	-1.227236	-2.011291	1.810621
C	-1.504076	-2.892722	0.625936
C	-0.085478	-2.451289	0.912034
C	-1.736975	-0.592785	1.757274
C	-1.230503	-2.590410	3.203814
C	-1.828279	-4.316468	0.776330
C	0.578238	-1.499052	0.008116
C	-2.764301	-4.966910	0.097310
C	2.645641	-0.475465	-0.452172
C	2.371960	0.935104	0.013027
C	4.046244	-0.826017	-0.212848
C	2.074218	1.909674	-0.924834
C	2.410270	1.244813	1.367753
C	1.835492	3.212098	-0.507946
C	2.157780	2.547060	1.769067
C	1.875703	3.539826	0.840910
C	0.764514	5.189885	-1.286866
C	-0.473472	5.030532	-0.676938
C	1.161828	6.424229	-1.779476
C	-1.313090	6.129071	-0.559691
C	0.306221	7.510815	-1.665629
C	-0.930577	7.370263	-1.051393
H	-1.982069	-2.387503	-0.205663
H	0.574973	-3.190728	1.350668
H	-1.081444	0.075540	2.318870
H	-2.726470	-0.546682	2.215090
H	-1.830643	-0.205450	0.745019
H	-0.777395	-3.579207	3.255861
H	-2.251087	-2.666976	3.582638
H	-0.672820	-1.939791	3.879256
H	-1.256682	-4.892920	1.494030
H	2.467384	-0.564973	-1.528980
H	2.032807	1.663843	-1.979013
H	2.639019	0.485884	2.105192
H	2.190705	2.800995	2.820030
H	1.697852	4.553743	1.175301
H	-0.789192	4.065285	-0.301657
H	2.128755	6.530475	-2.254633
H	-2.278125	6.007536	-0.085515
H	0.614725	8.472006	-2.055128
H	-1.593827	8.219863	-0.960126

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	1.721792
Cl2	C14	1.722362
O3	C13	1.344496
O3	C15	1.421747
O4	C13	1.205128
O5	C23	1.373975
O5	C20	1.366478
N6	C17	1.150376
C7	C10	1.508257
C7	C11	1.508766
C7	C9	1.518113
C7	C8	1.502345
C8	C12	1.467916
C8	H29	1.084104
C8	C9	1.512989
C9	C13	1.471170
C9	H30	1.084143
C10	H31	1.091682
C10	H33	1.087871
C10	H32	1.091248
C11	H34	1.088915
C11	H35	1.091312
C11	H36	1.091117
C12	H37	1.083565
C12	C14	1.326755
C15	C17	1.463507
C15	H38	1.095127
C15	C16	1.510303
C16	C18	1.384926
C16	C19	1.390205
C18	C20	1.388198
C18	H39	1.083255
C19	H40	1.082643
C19	C21	1.385876
C20	C22	1.388681
C21	C22	1.388030
C21	H41	1.081707
C22	H42	1.082347
C23	C25	1.387129
C23	C24	1.389250
C24	H43	1.082690
C24	C26	1.387621
C25	H44	1.082594
C25	C27	1.387694
C26	H45	1.082084
C26	C28	1.388757
C27	H46	1.082022
C27	C28	1.388060
C28	H47	1.081689

Solvation input


CPCM Dielectric	-0.03755819Eh
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	-2050.67295458	Eh
Nuclear Repulsion	2675.96008782	Eh
Electronic Energy	-4726.63304240	Eh
One Electron Energy	-8127.23623706	Eh
Two Electron Energy	3400.60319466	Eh
Potential Energy	-4095.12675113	Eh
Kinetic Energy	2044.45379655	Eh
Virial Ratio	2.00304197
Dispersion correction	-0.023475872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.81638	-8.01620	-1.19983
y	36.34606	-35.24752	1.09854
z	15.42045	-13.69281	1.72764
μ [Debye]			6.03167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67295458	Eh
Final Single Point Energy	-2050.69643045
CPCM Dielectric	-0.03755819	Eh
Nuclear Repulsion	2675.96008782	Eh
Dispersion correction	-0.023475872	Eh

Report data

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