Cyfluthrin_beta_CONF212_water

Title:	Cyfluthrin_beta_CONF212_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455637
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_CONF212_water
Cl	-1.857019	5.075009	1.062597
Cl	-4.727450	5.394861	1.093718
F	2.889397	-3.037133	-2.633754
O	0.592298	1.238981	1.334632
O	0.577432	2.185138	-0.691314
O	0.655725	-3.172658	-1.067870
N	2.796630	0.151436	3.529205
C	-2.396867	0.996058	-0.410077
C	-2.374038	2.483640	-0.528315
C	-1.481181	1.824910	0.487452
C	-1.827374	0.167179	-1.533401
C	-3.556956	0.336706	0.293014
C	-3.517574	3.307305	-0.076426
C	-0.026118	1.802805	0.278929
C	-3.385479	4.435327	0.605138
C	1.974441	0.956749	1.182618
C	2.231505	-0.128030	0.161282
C	2.418745	0.515265	2.505857
C	1.352063	-1.199214	0.054172
C	3.347196	-0.054981	-0.657418
C	1.571566	-2.175518	-0.898356
C	3.588161	-1.046861	-1.597629
C	2.693124	-2.086375	-1.715749
C	1.047310	-4.477147	-0.877843
C	0.288197	-5.447450	-1.517177
C	2.116915	-4.828298	-0.067171
C	0.611126	-6.784438	-1.345931
C	2.431378	-6.171967	0.087488
C	1.686683	-7.154136	-0.548800
H	-1.861290	2.872316	-1.404950
H	-1.789003	1.868051	1.526227
H	-1.452059	-0.788420	-1.162564
H	-2.612942	-0.049407	-2.259199
H	-1.020352	0.662596	-2.069905
H	-3.937495	0.931940	1.123471
H	-4.379674	0.169030	-0.404445
H	-3.257533	-0.633722	0.691507
H	-4.519789	2.987431	-0.338217
H	2.543960	1.857172	0.928776
H	0.479536	-1.281605	0.690717
H	4.031055	0.779494	-0.574651
H	4.451732	-0.999713	-2.247756
H	-0.544938	-5.156338	-2.143841
H	2.702075	-4.077470	0.448700
H	0.021012	-7.539932	-1.847554
H	3.267945	-6.446349	0.716039
H	1.940187	-8.197949	-0.423904

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	1.718910
Cl2	C15	1.720553
F3	C23	1.336113
O4	C16	1.418831
O4	C14	1.347162
O5	C14	1.204916
O6	C24	1.375187
O6	C21	1.364473
N7	C18	1.149961
C8	C9	1.492448
C8	C10	1.526773
C8	C12	1.508273
C8	C11	1.507720
C9	H30	1.087414
C9	C13	1.479967
C9	C10	1.504294
C10	C14	1.470095
C10	H31	1.084283
C11	H34	1.088375
C11	H33	1.091242
C11	H32	1.091582
C12	H35	1.090308
C12	H37	1.090954
C12	H36	1.091526
C13	H38	1.084107
C13	C15	1.324542
C16	C17	1.511937
C16	C18	1.463993
C16	H39	1.095239
C17	C20	1.385775
C17	C19	1.390081
C19	C21	1.381543
C19	H40	1.083181
C20	C22	1.387763
C20	H41	1.082064
C21	C23	1.390673
C22	C23	1.376820
C22	H42	1.081963
C24	C26	1.387282
C24	C25	1.387980
C25	H43	1.082390
C25	C27	1.386054
C26	C28	1.388615
C26	H44	1.082718
C27	C29	1.388855
C27	H45	1.081957
C28	C29	1.387115
C28	H46	1.081761
C29	H47	1.081392

Solvation input


CPCM Dielectric	-0.03783644Eh
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	-2149.92244104	Eh
Nuclear Repulsion	2948.14393761	Eh
Electronic Energy	-5098.06637865	Eh
One Electron Energy	-8809.70446593	Eh
Two Electron Energy	3711.63808728	Eh
Potential Energy	-4293.39218512	Eh
Kinetic Energy	2143.46974408	Eh
Virial Ratio	2.00301040
Dispersion correction	-0.026171266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.95602	-1.67453	-0.71852
y	-32.83381	32.21945	-0.61436
z	-8.24455	7.15993	-1.08462
μ [Debye]			3.65710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92244104	Eh
Final Single Point Energy	-2149.9486123
CPCM Dielectric	-0.03783644	Eh
Nuclear Repulsion	2948.14393761	Eh
Dispersion correction	-0.026171266	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License