Cypermethrin_CONF70_water

Title:	Cypermethrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456990
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_CONF70_water
Cl	-2.115672	-5.421693	-1.422199
Cl	-3.217918	-6.270997	1.103145
O	1.707427	-0.974344	1.323408
O	1.322879	-1.704977	-0.754517
O	0.025867	3.444500	-0.123414
N	4.222600	0.355120	2.999577
C	-1.636652	-1.364987	0.375891
C	-1.298809	-2.808905	0.127828
C	-0.355626	-1.953997	0.941926
C	-1.593413	-0.427209	-0.805435
C	-2.695810	-0.990918	1.383029
C	-2.008381	-3.901213	0.804183
C	0.948253	-1.566600	0.382210
C	-2.388953	-5.036848	0.233597
C	2.886626	-0.332221	0.861398
C	2.573507	0.889160	0.024334
C	3.617834	0.048043	2.070775
C	1.481028	1.680922	0.349378
C	3.373756	1.202553	-1.064341
C	1.167957	2.770686	-0.449388
C	3.061069	2.310551	-1.838732
C	1.954567	3.094215	-1.548917
C	-0.106458	4.778039	-0.429997
C	-1.293051	5.180198	-1.023311
C	0.876275	5.702134	-0.099060
C	-1.499254	6.527811	-1.285553
C	0.661590	7.043943	-0.378048
C	-0.523412	7.462647	-0.969853
H	-0.966146	-3.020772	-0.881848
H	-0.361970	-2.101336	2.016094
H	-0.894317	-0.736968	-1.578999
H	-1.328160	0.583962	-0.490150
H	-2.582819	-0.379031	-1.263066
H	-3.688306	-1.067007	0.935715
H	-2.556458	0.042586	1.703634
H	-2.679795	-1.614056	2.275984
H	-2.237673	-3.782852	1.856546
H	3.525452	-1.021700	0.299165
H	0.852976	1.453558	1.202288
H	4.223760	0.580744	-1.313883
H	3.673426	2.557025	-2.695593
H	1.709663	3.935081	-2.184402
H	-2.049469	4.446632	-1.271523
H	1.797341	5.385068	0.373818
H	-2.426786	6.843489	-1.744706
H	1.425970	7.766160	-0.123572
H	-0.685257	8.511359	-1.179983

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	1.721757
Cl2	C14	1.722330
O3	C13	1.346464
O3	C15	1.419960
O4	C13	1.204841
O5	C23	1.374711
O5	C20	1.365523
N6	C17	1.150092
C7	C9	1.519327
C7	C11	1.508665
C7	C8	1.503520
C7	C10	1.508916
C8	C9	1.511032
C8	C12	1.467680
C8	H29	1.083973
C9	C13	1.470870
C9	H30	1.084244
C10	H32	1.091893
C10	H31	1.087698
C10	H33	1.091179
C11	H35	1.091026
C11	H36	1.089002
C11	H34	1.091296
C12	H37	1.083537
C12	C14	1.326676
C15	C17	1.463509
C15	C16	1.513437
C15	H38	1.095256
C16	C18	1.387822
C16	C19	1.387021
C18	C20	1.386949
C18	H39	1.083328
C19	H40	1.082324
C19	C21	1.387485
C20	C22	1.390104
C21	C22	1.386531
C21	H41	1.081638
C22	H42	1.082070
C23	C25	1.388969
C23	C24	1.386274
C24	H43	1.082542
C24	C26	1.388291
C25	H44	1.082824
C25	C27	1.387219
C26	H45	1.082030
C26	C28	1.387751
C27	H46	1.081958
C27	C28	1.389164
C28	H47	1.081733

Solvation input


CPCM Dielectric	-0.03723121Eh
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	-2050.67237521	Eh
Nuclear Repulsion	2717.41213897	Eh
Electronic Energy	-4768.08451418	Eh
One Electron Energy	-8210.19423830	Eh
Two Electron Energy	3442.10972412	Eh
Potential Energy	-4095.12776983	Eh
Kinetic Energy	2044.45539462	Eh
Virial Ratio	2.00304090
Dispersion correction	-0.024675564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.29694	-3.21230	-0.91536
y	42.50556	-40.97791	1.52765
z	-3.56807	2.76452	-0.80355
μ [Debye]			4.96614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67237521	Eh
Final Single Point Energy	-2050.69705078
CPCM Dielectric	-0.03723121	Eh
Nuclear Repulsion	2717.41213897	Eh
Dispersion correction	-0.024675564	Eh

Report data

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