Cyfluthrin_beta_CONF108_water

Title:	Cyfluthrin_beta_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455610
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF108_water
Cl	-5.557263	2.474635	1.257213
Cl	-5.453295	5.289271	0.638448
F	4.329146	-2.580733	1.863085
O	0.351657	1.442725	-0.948358
O	-1.084912	0.156403	0.183105
O	2.805936	-3.930546	0.184105
N	2.365450	1.126132	-3.539575
C	-1.128665	2.747956	2.006077
C	-2.404266	2.644912	1.220709
C	-1.073265	2.537342	0.503702
C	-0.796206	1.621080	2.952240
C	-0.643620	4.090058	2.497399
C	-3.238785	3.821985	0.951961
C	-0.649687	1.251167	-0.070128
C	-4.565119	3.847097	0.950605
C	0.923503	0.282750	-1.528764
C	1.818814	-0.473896	-0.573640
C	1.719018	0.773366	-2.656153
C	1.854826	-1.859250	-0.650923
C	2.622919	0.205986	0.330611
C	2.719102	-2.574809	0.162882
C	3.465600	-0.508039	1.168962
C	3.512022	-1.881166	1.069311
C	2.635613	-4.660670	-0.969789
C	1.955221	-5.862679	-0.847608
C	3.167199	-4.261033	-2.188924
C	1.803848	-6.674614	-1.962484
C	2.995204	-5.077567	-3.297771
C	2.315013	-6.283560	-3.192211
H	-2.934488	1.707168	1.343129
H	-0.759004	3.405945	-0.063332
H	-1.170697	1.864305	3.947641
H	-1.237004	0.669264	2.665252
H	0.284259	1.487522	3.030086
H	-0.790663	4.891789	1.775329
H	-1.158002	4.366978	3.419023
H	0.424283	4.040912	2.714637
H	-2.737500	4.757210	0.733562
H	0.152945	-0.380251	-1.936947
H	1.209136	-2.376052	-1.350634
H	2.605138	1.285684	0.394924
H	4.096210	0.001571	1.885439
H	1.553608	-6.161365	0.112256
H	3.712352	-3.330481	-2.283701
H	1.275537	-7.613895	-1.865748
H	3.404939	-4.766807	-4.249765
H	2.187936	-6.915039	-4.061165

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	C15	1.721049
Cl2	C15	1.722256
F3	C23	1.336848
O4	C16	1.417540
O4	C14	1.345612
O5	C14	1.205013
O6	C24	1.376068
O6	C21	1.358681
N7	C18	1.150110
C8	C10	1.518077
C8	C9	1.501526
C8	C12	1.509273
C8	C11	1.508510
C9	C10	1.515663
C9	C13	1.467702
C9	H30	1.084198
C10	H31	1.083863
C10	C14	1.470696
C11	H32	1.090974
C11	H34	1.091468
C11	H33	1.087483
C12	H35	1.088935
C12	H37	1.090882
C12	H36	1.091176
C13	H38	1.083342
C13	C15	1.326572
C16	H39	1.095419
C16	C18	1.464430
C16	C17	1.512070
C17	C20	1.387982
C17	C19	1.387975
C19	H40	1.083326
C19	C21	1.386101
C20	H41	1.081758
C20	C22	1.386642
C21	C23	1.389776
C22	C23	1.377521
C22	H42	1.081994
C24	C25	1.386610
C24	C26	1.388735
C25	C27	1.387480
C25	H43	1.082518
C26	H44	1.082636
C26	C28	1.387751
C27	H45	1.081998
C27	C29	1.387963
C28	H46	1.082011
C28	C29	1.388604
C29	H47	1.081663

Solvation input


CPCM Dielectric	-0.03931564Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92469217	Eh
Nuclear Repulsion	2847.10987303	Eh
Electronic Energy	-4997.03456520	Eh
One Electron Energy	-8607.23389123	Eh
Two Electron Energy	3610.19932603	Eh
Potential Energy	-4293.37092475	Eh
Kinetic Energy	2143.44623258	Eh
Virial Ratio	2.00302245
Dispersion correction	-0.023644639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40599	-20.30604	0.09996
y	-11.11516	11.69680	0.58164
z	1.51352	-0.80359	0.70993
μ [Debye]			2.34658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92469217	Eh
Final Single Point Energy	-2149.94833681
CPCM Dielectric	-0.03931564	Eh
Nuclear Repulsion	2847.10987303	Eh
Dispersion correction	-0.023644639	Eh

Report data

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