Cypermethrin_CONF73_water

Title:	Cypermethrin_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456993
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_CONF73_water
Cl	-1.919724	-5.534868	-1.460131
Cl	-3.119795	-6.406966	1.011675
O	1.594249	-0.898710	1.373185
O	1.327133	-1.714532	-0.690967
O	-0.086738	3.547481	-0.141776
N	3.968775	0.618220	3.094973
C	-1.680978	-1.445926	0.345613
C	-1.290140	-2.878561	0.107042
C	-0.400806	-1.995444	0.950170
C	-1.627327	-0.504972	-0.832900
C	-2.781719	-1.105572	1.319358
C	-1.990048	-3.993737	0.755244
C	0.903733	-1.560570	0.426517
C	-2.297702	-5.146253	0.174254
C	2.762515	-0.219625	0.933569
C	2.429008	0.955299	0.041939
C	3.423530	0.240230	2.155547
C	1.353415	1.772124	0.364963
C	3.192186	1.204695	-1.088481
C	1.027046	2.827291	-0.472281
C	2.862862	2.276249	-1.906501
C	1.777450	3.086618	-1.613973
C	-0.143960	4.884625	-0.460162
C	-1.286167	5.347517	-1.094088
C	0.882198	5.752617	-0.109885
C	-1.401646	6.701389	-1.380432
C	0.758404	7.100436	-0.412483
C	-0.380159	7.579971	-1.048159
H	-0.918594	-3.077795	-0.891546
H	-0.433116	-2.141855	2.024070
H	-1.388633	0.510243	-0.509380
H	-2.605786	-0.474676	-1.314984
H	-0.903555	-0.800255	-1.589487
H	-3.757761	-1.217807	0.844218
H	-2.687276	-0.066642	1.638843
H	-2.769865	-1.723940	2.215742
H	-2.277720	-3.878597	1.793586
H	3.453614	-0.899214	0.423492
H	0.755920	1.592148	1.250803
H	4.027789	0.562472	-1.334673
H	3.446000	2.472628	-2.796094
H	1.519400	3.901807	-2.277345
H	-2.077126	4.656989	-1.357577
H	1.767462	5.385944	0.394795
H	-2.292831	7.065336	-1.874579
H	1.557012	7.779155	-0.143660
H	-0.470328	8.632673	-1.280092

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	1.721948
Cl2	C14	1.722355
O3	C13	1.345753
O3	C15	1.421008
O4	C13	1.204883
O5	C23	1.375717
O5	C20	1.366902
N6	C17	1.150083
C7	C8	1.504032
C7	C9	1.518651
C7	C10	1.509028
C7	C11	1.508526
C8	C12	1.467533
C8	H29	1.083937
C8	C9	1.510522
C9	H30	1.084316
C9	C13	1.471445
C10	H31	1.091926
C10	H33	1.087870
C10	H32	1.091194
C11	H34	1.091335
C11	H35	1.091039
C11	H36	1.089047
C12	H37	1.083590
C12	C14	1.326836
C15	C17	1.463434
C15	C16	1.512176
C15	H38	1.095280
C16	C18	1.388686
C16	C19	1.386538
C18	C20	1.385955
C18	H39	1.083561
C19	H40	1.082263
C19	C21	1.387746
C20	C22	1.390618
C21	C22	1.385781
C21	H41	1.081661
C22	H42	1.082213
C23	C25	1.388922
C23	C24	1.385918
C24	H43	1.082530
C24	C26	1.388632
C25	H44	1.082979
C25	C27	1.386905
C26	C28	1.387713
C26	H45	1.082058
C27	C28	1.389375
C27	H46	1.081989
C28	H47	1.081714

Solvation input


CPCM Dielectric	-0.03719572Eh
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	-2050.67240404	Eh
Nuclear Repulsion	2713.61331228	Eh
Electronic Energy	-4764.28571632	Eh
One Electron Energy	-8202.65482515	Eh
Two Electron Energy	3438.36910883	Eh
Potential Energy	-4095.13105914	Eh
Kinetic Energy	2044.45865510	Eh
Virial Ratio	2.00303931
Dispersion correction	-0.024649694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.53582	-2.41471	-0.87888
y	42.58991	-41.16794	1.42198
z	-3.75547	2.88990	-0.86557
μ [Debye]			4.78484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67240404	Eh
Final Single Point Energy	-2050.69705373
CPCM Dielectric	-0.03719572	Eh
Nuclear Repulsion	2713.61331228	Eh
Dispersion correction	-0.024649694	Eh

Report data

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