Cyfluthrin_beta_CONF12_water

Title:	Cyfluthrin_beta_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455616
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_CONF12_water
Cl	-2.580324	-0.585927	0.979054
Cl	-4.109246	-1.005211	-1.427310
F	3.914009	-2.806723	-1.420152
O	0.964771	2.392875	0.506355
O	1.681924	2.951902	-1.530465
O	1.374705	-2.537291	-0.771039
N	2.241973	1.738390	3.470887
C	-1.745620	3.601746	-0.466986
C	-1.725884	2.109369	-0.338117
C	-0.653165	2.808868	-1.158327
C	-1.446973	4.418297	0.766182
C	-2.744167	4.262040	-1.385359
C	-2.654860	1.210457	-1.030662
C	0.766618	2.747677	-0.771623
C	-3.054368	0.038007	-0.552011
C	2.285345	2.031441	0.873953
C	2.717702	0.729970	0.234557
C	2.243754	1.878162	2.329381
C	1.802124	-0.306917	0.085486
C	4.027971	0.581748	-0.191306
C	2.206440	-1.500006	-0.490533
C	4.441921	-0.617369	-0.752703
C	3.533045	-1.642477	-0.885512
C	0.366481	-2.907333	0.087791
C	0.494275	-2.844850	1.467967
C	-0.776177	-3.430147	-0.500538
C	-0.544242	-3.315843	2.260214
C	-1.796914	-3.909770	0.304941
C	-1.686999	-3.854463	1.687016
H	-1.393813	1.757064	0.630400
H	-0.764006	2.756036	-2.235473
H	-0.962416	5.358111	0.497528
H	-2.381072	4.662765	1.274553
H	-0.812754	3.902307	1.483624
H	-2.403134	5.262660	-1.654327
H	-2.901326	3.710103	-2.310875
H	-3.708640	4.362596	-0.884951
H	-3.019247	1.496794	-2.010103
H	3.002445	2.825386	0.641719
H	0.773173	-0.190888	0.404626
H	4.731142	1.397524	-0.088688
H	5.461784	-0.752996	-1.086938
H	1.388502	-2.447759	1.931304
H	-0.858342	-3.471229	-1.578973
H	-0.446815	-3.268836	3.336794
H	-2.685897	-4.320637	-0.154727
H	-2.488045	-4.223492	2.313060

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	1.719934
Cl2	C15	1.722562
F3	C23	1.336579
O4	C16	1.417631
O4	C14	1.341036
O5	C14	1.206372
O6	C21	1.358833
O6	C24	1.375149
N7	C18	1.150033
C8	C10	1.516597
C8	C11	1.508857
C8	C9	1.498061
C8	C12	1.508805
C9	C10	1.520779
C9	H30	1.082781
C9	C13	1.466512
C10	C14	1.472776
C10	H31	1.084122
C11	H32	1.090972
C11	H34	1.087751
C11	H33	1.091213
C12	H35	1.090820
C12	H37	1.091205
C12	H36	1.088996
C13	H38	1.083546
C13	C15	1.327913
C16	C18	1.464068
C16	H39	1.094767
C16	C17	1.513138
C17	C19	1.391273
C17	C20	1.385689
C19	H40	1.083537
C19	C21	1.385183
C20	H41	1.081883
C20	C22	1.387228
C21	C23	1.391469
C22	H42	1.081771
C22	C23	1.376423
C24	C25	1.387487
C24	C26	1.387492
C25	H43	1.082592
C25	C27	1.388527
C26	C28	1.385907
C26	H44	1.082340
C27	H45	1.082001
C27	C29	1.387285
C28	C29	1.387542
C28	H46	1.081849
C29	H47	1.081567

Solvation input


CPCM Dielectric	-0.03870467Eh
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	-2149.92079423	Eh
Nuclear Repulsion	3133.04698484	Eh
Electronic Energy	-5282.96777908	Eh
One Electron Energy	-9179.45338897	Eh
Two Electron Energy	3896.48560989	Eh
Potential Energy	-4293.38379988	Eh
Kinetic Energy	2143.46300564	Eh
Virial Ratio	2.00301278
Dispersion correction	-0.028998910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.34028	2.49136	-0.84892
y	22.32948	-20.75843	1.57105
z	2.49639	-3.11991	-0.62352
μ [Debye]			4.80771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92079423	Eh
Final Single Point Energy	-2149.94979314
CPCM Dielectric	-0.03870467	Eh
Nuclear Repulsion	3133.04698484	Eh
Dispersion correction	-0.028998910	Eh

Report data

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