Cypermethrin_CONF45_water

Title:	Cypermethrin_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456969
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_CONF45_water
Cl	-2.407319	0.265457	-2.304701
Cl	-4.033403	-1.895180	-3.297292
O	1.619212	-1.334120	-0.083738
O	2.233574	-3.463963	0.162036
O	1.104635	3.607210	0.897674
N	3.619193	-1.384269	2.647441
C	-1.072437	-2.568846	0.929209
C	-1.131430	-1.932186	-0.432349
C	-0.068216	-2.969914	-0.134963
C	-0.651720	-1.699300	2.089898
C	-2.080727	-3.621218	1.319921
C	-2.188114	-2.268651	-1.393405
C	1.364030	-2.644457	-0.008618
C	-2.786726	-1.412906	-2.211559
C	2.944279	-0.886092	0.167464
C	2.956144	0.599792	-0.083924
C	3.313029	-1.183919	1.556691
C	2.042579	1.403147	0.589073
C	3.834207	1.141027	-1.008976
C	1.983899	2.755237	0.292027
C	3.791299	2.506113	-1.264222
C	2.863288	3.313522	-0.630134
C	-0.093841	3.132925	1.380292
C	-0.915099	2.308856	0.620006
C	-0.483740	3.558122	2.640599
C	-2.130213	1.895870	1.146149
C	-1.710978	3.151300	3.147049
C	-2.534248	2.314675	2.407483
H	-0.789115	-0.904600	-0.458726
H	-0.224006	-3.960240	-0.548293
H	-0.029393	-0.855121	1.799002
H	-0.106410	-2.285127	2.832095
H	-1.538188	-1.292424	2.579235
H	-3.015027	-3.153749	1.635107
H	-1.703437	-4.205748	2.160293
H	-2.307653	-4.319896	0.516039
H	-2.514823	-3.300278	-1.447257
H	3.664459	-1.387506	-0.485585
H	1.377739	0.971071	1.327487
H	4.538868	0.506430	-1.530218
H	4.473340	2.941520	-1.981781
H	2.815644	4.372906	-0.846942
H	-0.613352	1.987233	-0.368985
H	0.164800	4.204793	3.217770
H	-2.770173	1.249994	0.559375
H	-2.017321	3.486860	4.128985
H	-3.486106	1.993218	2.808198

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	1.723232
Cl2	C14	1.722094
O3	C13	1.337065
O3	C15	1.421138
O4	C13	1.206988
O5	C20	1.365932
O5	C23	1.376303
N6	C17	1.150483
C7	C10	1.510070
C7	C11	1.508904
C7	C8	1.504213
C7	C9	1.517161
C8	C12	1.467453
C8	H29	1.083424
C8	C9	1.515171
C9	H30	1.084370
C9	C13	1.474182
C10	H33	1.091249
C10	H31	1.088370
C10	H32	1.091519
C11	H36	1.088978
C11	H35	1.090985
C11	H34	1.091231
C12	H37	1.083463
C12	C14	1.326654
C15	C16	1.507046
C15	C17	1.467866
C15	H38	1.093868
C16	C19	1.385515
C16	C18	1.390290
C18	C20	1.385578
C18	H39	1.083493
C19	C21	1.389407
C19	H40	1.082106
C20	C22	1.391182
C21	H41	1.081504
C21	C22	1.383901
C22	H42	1.082391
C23	C25	1.386069
C23	C24	1.389816
C24	C26	1.387042
C24	H43	1.082865
C25	C27	1.388564
C25	H44	1.082550
C26	C28	1.389102
C26	H45	1.082131
C27	H46	1.081963
C27	C28	1.387326
C28	H47	1.081638

Solvation input


CPCM Dielectric	-0.03968147Eh
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	-2050.67184708	Eh
Nuclear Repulsion	2899.17838936	Eh
Electronic Energy	-4949.85023645	Eh
One Electron Energy	-8572.95349485	Eh
Two Electron Energy	3623.10325840	Eh
Potential Energy	-4095.12528567	Eh
Kinetic Energy	2044.45343859	Eh
Virial Ratio	2.00304160
Dispersion correction	-0.028568446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.47298	-6.61398	-1.14100
y	-0.90894	1.26614	0.35720
z	22.32801	-23.25217	-0.92416
μ [Debye]			3.84100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67184708	Eh
Final Single Point Energy	-2050.70041553
CPCM Dielectric	-0.03968147	Eh
Nuclear Repulsion	2899.17838936	Eh
Dispersion correction	-0.028568446	Eh

Report data

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