Cypermethrin_CONF78_water

Title:	Cypermethrin_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456998
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_CONF78_water
Cl	-1.553988	-5.819820	-1.350613
Cl	-2.850985	-6.613589	1.099957
O	1.341967	-0.691645	1.518786
O	1.430135	-1.683906	-0.481711
O	-0.248825	3.636624	-0.481398
N	3.364234	1.085067	3.432396
C	-1.704277	-1.649679	0.121374
C	-1.153321	-3.048514	0.085903
C	-0.475443	-2.003768	0.940377
C	-1.572990	-0.815119	-1.128584
C	-2.957840	-1.350797	0.905586
C	-1.835856	-4.160702	0.758424
C	0.845733	-1.485260	0.553053
C	-2.045243	-5.361471	0.234230
C	2.524142	0.028110	1.195356
C	2.269561	1.122574	0.183449
C	2.975359	0.609499	2.460369
C	1.145140	1.928220	0.315641
C	3.162720	1.323155	-0.857752
C	0.912636	2.926615	-0.616628
C	2.923536	2.338710	-1.773899
C	1.799234	3.141052	-1.666598
C	-0.263777	4.984626	-0.748299
C	0.735429	5.834073	-0.290356
C	-1.357315	5.480965	-1.442244
C	0.632709	7.194608	-0.542744
C	-1.451563	6.845389	-1.677684
C	-0.456942	7.706543	-1.235312
H	-0.632440	-3.302344	-0.830440
H	-0.644614	-2.057802	2.010124
H	-1.454278	0.241241	-0.880173
H	-2.480173	-0.913514	-1.726055
H	-0.737725	-1.110487	-1.759493
H	-3.014468	-0.283756	1.125748
H	-3.005495	-1.883273	1.854121
H	-3.842431	-1.616941	0.324717
H	-2.197749	-3.996550	1.766739
H	3.315493	-0.641052	0.841844
H	0.444019	1.785936	1.129453
H	4.034567	0.689871	-0.958540
H	3.611664	2.497552	-2.593103
H	1.615156	3.915923	-2.399644
H	1.582632	5.447330	0.262176
H	-2.129196	4.805909	-1.789476
H	1.409620	7.858200	-0.186526
H	-2.306119	7.232557	-2.216938
H	-0.531016	8.768756	-1.425712

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	1.721378
Cl2	C14	1.722354
O3	C15	1.421335
O3	C13	1.344884
O4	C13	1.204874
O5	C20	1.367988
O5	C23	1.374252
N6	C17	1.149881
C7	C8	1.503845
C7	C9	1.518611
C7	C10	1.508682
C7	C11	1.508555
C8	C12	1.468026
C8	H29	1.084173
C8	C9	1.510344
C9	H30	1.084388
C9	C13	1.471182
C10	H31	1.091649
C10	H33	1.087638
C10	H32	1.090704
C11	H36	1.091212
C11	H34	1.090988
C11	H35	1.088816
C12	H37	1.083795
C12	C14	1.326826
C15	H38	1.094982
C15	C17	1.463512
C15	C16	1.512157
C16	C18	1.389555
C16	C19	1.386386
C18	C20	1.385632
C18	H39	1.083561
C19	H40	1.082277
C19	C21	1.388483
C20	C22	1.390855
C21	C22	1.385396
C21	H41	1.081594
C22	H42	1.082435
C23	C24	1.389131
C23	C25	1.386989
C24	H43	1.082873
C24	C26	1.387554
C25	H44	1.082622
C25	C27	1.387792
C26	C28	1.388909
C26	H45	1.082052
C27	C28	1.388002
C27	H46	1.082109
C28	H47	1.081682

Solvation input


CPCM Dielectric	-0.03727566Eh
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	-2050.67264438	Eh
Nuclear Repulsion	2699.02385503	Eh
Electronic Energy	-4749.69649941	Eh
One Electron Energy	-8173.47108390	Eh
Two Electron Energy	3423.77458449	Eh
Potential Energy	-4095.12745424	Eh
Kinetic Energy	2044.45480985	Eh
Virial Ratio	2.00304132
Dispersion correction	-0.024213485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.15951	-0.88884	-0.72933
y	42.39414	-41.18111	1.21304
z	-6.25507	5.25400	-1.00107
μ [Debye]			4.40657

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67264438	Eh
Final Single Point Energy	-2050.69685787
CPCM Dielectric	-0.03727566	Eh
Nuclear Repulsion	2699.02385503	Eh
Dispersion correction	-0.024213485	Eh

Report data

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