Cypermethrin_CONF56_water

Title:	Cypermethrin_CONF56_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456980
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_CONF56_water
Cl	-4.343012	-2.704355	-0.579292
Cl	-3.906218	-5.547332	-0.366539
O	1.881409	-1.294179	-0.509832
O	-0.024953	-0.123829	-0.521772
O	1.890942	4.478912	0.319116
N	4.872906	-1.082413	-1.889566
C	-0.597729	-2.176086	1.840075
C	-1.453603	-2.450816	0.637182
C	0.043513	-2.304948	0.470063
C	-0.734453	-0.826267	2.499583
C	-0.283884	-3.281659	2.817189
C	-2.060797	-3.764430	0.395684
C	0.577290	-1.126870	-0.230975
C	-3.269811	-3.966923	-0.111911
C	2.556069	-0.179268	-1.085404
C	2.737081	0.939096	-0.086996
C	3.851038	-0.702393	-1.522349
C	2.237297	2.196395	-0.386409
C	3.359903	0.690854	1.130842
C	2.343466	3.210483	0.556781
C	3.474589	1.718694	2.052957
C	2.960846	2.977341	1.776787
C	0.740557	4.678411	-0.405527
C	0.728249	5.758429	-1.276396
C	-0.387121	3.882291	-0.242048
C	-0.426738	6.045861	-1.989987
C	-1.530567	4.175353	-0.971657
C	-1.557860	5.254071	-1.846160
H	-2.031107	-1.598891	0.297436
H	0.610744	-3.216451	0.319567
H	0.216334	-0.507870	2.931396
H	-1.459246	-0.894428	3.312562
H	-1.079904	-0.047218	1.822979
H	-1.111144	-3.419391	3.515481
H	0.601986	-3.024085	3.399725
H	-0.088229	-4.237656	2.333555
H	-1.480109	-4.645453	0.641843
H	2.032521	0.183014	-1.975939
H	1.761107	2.371546	-1.343248
H	3.751396	-0.291857	1.362731
H	3.957711	1.538837	3.003764
H	3.038712	3.775357	2.503950
H	1.613918	6.370826	-1.390323
H	-0.383552	3.041378	0.440612
H	-0.435630	6.890289	-2.666828
H	-2.408074	3.554059	-0.848179
H	-2.454313	5.476609	-2.409127

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	1.721709
Cl2	C14	1.722655
O3	C13	1.344054
O3	C15	1.424597
O4	C13	1.205550
O5	C20	1.367543
O5	C23	1.374152
N6	C17	1.150425
C7	C9	1.518134
C7	C8	1.501649
C7	C11	1.508490
C7	C10	1.508528
C8	C9	1.513460
C8	H29	1.083842
C8	C12	1.467170
C9	C13	1.471136
C9	H30	1.084084
C10	H32	1.091286
C10	H33	1.088139
C10	H31	1.091712
C11	H36	1.089088
C11	H34	1.091302
C11	H35	1.091081
C12	C14	1.326790
C12	H37	1.083510
C15	C16	1.510073
C15	C17	1.463395
C15	H38	1.094716
C16	C18	1.385725
C16	C19	1.390202
C18	H39	1.083040
C18	C20	1.388976
C19	H40	1.082941
C19	C21	1.385606
C20	C22	1.387057
C21	H41	1.081568
C21	C22	1.387225
C22	H42	1.082432
C23	C24	1.387445
C23	C25	1.390032
C24	H43	1.082783
C24	C26	1.387741
C25	H44	1.083131
C25	C27	1.387690
C26	H45	1.082244
C26	C28	1.388184
C27	H46	1.082253
C27	C28	1.388932
C28	H47	1.081704

Solvation input


CPCM Dielectric	-0.03669108Eh
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	-2050.67254494	Eh
Nuclear Repulsion	2745.34229672	Eh
Electronic Energy	-4796.01484166	Eh
One Electron Energy	-8266.00876036	Eh
Two Electron Energy	3469.99391870	Eh
Potential Energy	-4095.12399849	Eh
Kinetic Energy	2044.45145355	Eh
Virial Ratio	2.00304291
Dispersion correction	-0.024494045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.50988	-16.09343	-0.58356
y	21.66534	-21.69643	-0.03109
z	15.83946	-14.30883	1.53063
μ [Debye]			4.16448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67254494	Eh
Final Single Point Energy	-2050.69703899
CPCM Dielectric	-0.03669108	Eh
Nuclear Repulsion	2745.34229672	Eh
Dispersion correction	-0.024494045	Eh

Report data

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