Cypermethrin_CONF372_water

Title:	Cypermethrin_CONF372_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456961
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_CONF372_water
Cl	-0.670020	-6.280187	0.991289
Cl	-1.751253	-5.936827	3.642112
O	0.533019	-0.120877	0.276091
O	0.594233	-1.867334	-1.112167
O	1.565193	5.361895	-0.897530
N	3.801765	-0.934899	-0.143168
C	-2.353467	-2.227418	0.020976
C	-1.417103	-3.248399	0.596091
C	-1.043543	-1.778707	0.641721
C	-2.538775	-2.212946	-1.475749
C	-3.601347	-1.835691	0.774442
C	-1.687325	-3.937294	1.863015
C	0.087776	-1.307283	-0.171456
C	-1.405089	-5.208084	2.120058
C	1.616274	0.477550	-0.426355
C	1.813730	1.858000	0.142781
C	2.830527	-0.329919	-0.260431
C	1.588731	2.956748	-0.672329
C	2.190453	2.022027	1.471389
C	1.727750	4.234372	-0.142461
C	2.337134	3.301816	1.979809
C	2.099758	4.411555	1.181786
C	0.609336	5.408701	-1.884175
C	0.953707	6.056524	-3.061409
C	-0.668756	4.895122	-1.701598
C	0.005789	6.195201	-4.065514
C	-1.601198	5.028590	-2.720611
C	-1.271513	5.676622	-3.903945
H	-0.875723	-3.825763	-0.144674
H	-1.143874	-1.282084	1.599920
H	-3.395674	-2.834711	-1.739556
H	-1.679432	-2.596538	-2.021027
H	-2.743929	-1.201360	-1.830006
H	-4.391708	-2.569257	0.607483
H	-3.964482	-0.870417	0.418790
H	-3.444362	-1.748469	1.848585
H	-2.142388	-3.367445	2.664232
H	1.402210	0.538817	-1.497152
H	1.310214	2.810586	-1.708781
H	2.372794	1.163287	2.105189
H	2.629291	3.442034	3.011639
H	2.207769	5.411083	1.582991
H	1.952284	6.455481	-3.186294
H	-0.943155	4.398542	-0.779433
H	0.274349	6.704745	-4.981557
H	-2.595713	4.625462	-2.581872
H	-2.005581	5.779018	-4.691848

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	1.721584
Cl2	C14	1.722656
O3	C13	1.343912
O3	C15	1.423020
O4	C13	1.206272
O5	C20	1.366698
O5	C23	1.374526
N6	C17	1.150241
C7	C10	1.508222
C7	C8	1.499979
C7	C9	1.517421
C7	C11	1.509426
C8	H29	1.084055
C8	C12	1.467206
C8	C9	1.517110
C9	H30	1.083903
C9	C13	1.470843
C10	H33	1.091280
C10	H32	1.087631
C10	H31	1.091083
C11	H36	1.089052
C11	H35	1.090921
C11	H34	1.091176
C12	C14	1.326889
C12	H37	1.083402
C15	H38	1.093702
C15	C17	1.467633
C15	C16	1.506170
C16	C18	1.386462
C16	C19	1.390692
C18	C20	1.390111
C18	H39	1.083129
C19	H40	1.082767
C19	C21	1.384870
C20	C22	1.386872
C21	H41	1.081522
C21	C22	1.387339
C22	H42	1.082445
C23	C25	1.389466
C23	C24	1.387136
C24	H43	1.082552
C24	C26	1.387806
C25	H44	1.082716
C25	C27	1.387678
C26	H45	1.082079
C26	C28	1.387995
C27	C28	1.388855
C27	H46	1.082045
C28	H47	1.081726

Solvation input


CPCM Dielectric	-0.04050268Eh
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	-2050.67410674	Eh
Nuclear Repulsion	2653.54783910	Eh
Electronic Energy	-4704.22194583	Eh
One Electron Energy	-8082.20482358	Eh
Two Electron Energy	3377.98287775	Eh
Potential Energy	-4095.12826412	Eh
Kinetic Energy	2044.45415739	Eh
Virial Ratio	2.00304235
Dispersion correction	-0.022221948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.67498	9.84966	-2.82532
y	36.37472	-34.03207	2.34265
z	-17.11243	17.20360	0.09117
μ [Debye]			9.33181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67410674	Eh
Final Single Point Energy	-2050.69632868
CPCM Dielectric	-0.04050268	Eh
Nuclear Repulsion	2653.5478391	Eh
Dispersion correction	-0.022221948	Eh

Report data

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