Cypermethrin_CONF76_octanol

Title:	Cypermethrin_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456894
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_CONF76_octanol
Cl	-1.807980	-5.752479	-1.253205
Cl	-3.003529	-6.490597	1.267128
O	1.478184	-0.814534	1.357461
O	1.279115	-1.703162	-0.682807
O	-0.076752	3.654159	-0.237197
N	3.823639	0.694055	3.119368
C	-1.761438	-1.549589	0.231102
C	-1.285534	-2.971860	0.130007
C	-0.479434	-1.971518	0.926868
C	-1.710004	-0.705173	-1.018546
C	-2.920789	-1.200208	1.131507
C	-1.954259	-4.064446	0.846800
C	0.826828	-1.521474	0.417045
C	-2.214820	-5.265789	0.347345
C	2.664980	-0.157629	0.938365
C	2.374078	1.012081	0.024937
C	3.302619	0.308294	2.171657
C	1.305356	1.850868	0.311701
C	3.175551	1.242682	-1.082864
C	1.026398	2.912507	-0.535452
C	2.892364	2.318018	-1.912984
C	1.816090	3.151768	-1.655199
C	-0.112608	4.987883	-0.550229
C	-1.256613	5.470168	-1.168021
C	0.928600	5.842494	-0.210022
C	-1.359044	6.826375	-1.446796
C	0.817690	7.193089	-0.505832
C	-0.322584	7.690780	-1.123906
H	-0.859628	-3.233481	-0.831908
H	-0.547033	-2.032127	2.007488
H	-1.532316	0.343868	-0.772501
H	-2.669255	-0.763881	-1.536021
H	-0.943657	-1.021687	-1.722997
H	-2.906015	-1.734016	2.080938
H	-3.868632	-1.421797	0.637130
H	-2.909302	-0.132936	1.359340
H	-2.260581	-3.885837	1.870719
H	3.356947	-0.854638	0.453399
H	0.677878	1.687350	1.179990
H	4.006933	0.585009	-1.302214
H	3.506723	2.500418	-2.784781
H	1.596185	3.970844	-2.327746
H	-2.060401	4.790816	-1.423202
H	1.815965	5.464670	0.283325
H	-2.253032	7.203796	-1.926640
H	1.628677	7.860338	-0.244008
H	-0.402839	8.746214	-1.348927

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	1.721670
Cl2	C14	1.722851
O3	C15	1.419736
O3	C13	1.344772
O4	C13	1.203016
O5	C20	1.362330
O5	C23	1.370436
N6	C17	1.148229
C7	C8	1.503183
C7	C9	1.518436
C7	C10	1.509074
C7	C11	1.508937
C8	C12	1.467900
C8	H29	1.084030
C8	C9	1.511777
C9	H30	1.084427
C9	C13	1.472678
C10	H31	1.092061
C10	H33	1.087989
C10	H32	1.091508
C11	H35	1.091749
C11	H36	1.091380
C11	H34	1.089306
C12	H37	1.083579
C12	C14	1.326866
C15	H38	1.095368
C15	C17	1.464472
C15	C16	1.512348
C16	C18	1.388511
C16	C19	1.386636
C18	C20	1.386565
C18	H39	1.083694
C19	H40	1.082518
C19	C21	1.387675
C20	C22	1.390932
C21	C22	1.385625
C21	H41	1.082006
C22	H42	1.082388
C23	C25	1.389322
C23	C24	1.386728
C24	H43	1.082918
C24	C26	1.388346
C25	H44	1.083309
C25	C27	1.387051
C26	C28	1.387697
C26	H45	1.082549
C27	C28	1.389222
C27	H46	1.082346
C28	H47	1.082135

Solvation input


CPCM Dielectric	-0.03147815Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68636365	Eh
Nuclear Repulsion	2699.98071033	Eh
Electronic Energy	-4750.66707398	Eh
One Electron Energy	-8175.33238086	Eh
Two Electron Energy	3424.66530688	Eh
Potential Energy	-4095.16105804	Eh
Kinetic Energy	2044.47469439	Eh
Virial Ratio	2.00303827
Dispersion correction	-0.024122378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.73216	-1.60397	-0.87181
y	42.81683	-41.46752	1.34931
z	-5.94951	4.96103	-0.98849
μ [Debye]			4.79437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68636365	Eh
Final Single Point Energy	-2050.71048603
CPCM Dielectric	-0.03147815	Eh
Nuclear Repulsion	2699.98071033	Eh
Dispersion correction	-0.024122378	Eh

Report data

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