Cyfluthrin_beta_CONF3_water

Title:	Cyfluthrin_beta_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455642
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_CONF3_water
Cl	-2.144446	-0.522886	2.137860
Cl	-4.557260	-1.197786	0.710502
F	4.151992	-3.073787	-0.464833
O	0.936844	2.281779	0.083255
O	1.138544	1.904254	-2.107972
O	1.608264	-2.681751	0.280447
N	2.837809	3.035808	2.662843
C	-1.932252	3.146237	-0.604557
C	-1.880604	1.800264	0.051222
C	-1.036665	2.068619	-1.187601
C	-1.354890	4.323115	0.144041
C	-3.116935	3.528048	-1.459444
C	-2.988920	0.841222	-0.029183
C	0.434933	2.081038	-1.143924
C	-3.192472	-0.155844	0.822746
C	2.340549	2.180160	0.243311
C	2.840299	0.759546	0.091331
C	2.599762	2.667597	1.599414
C	1.989603	-0.305939	0.341708
C	4.148669	0.531637	-0.311330
C	2.424019	-1.601912	0.118786
C	4.608205	-0.766559	-0.470149
C	3.737611	-1.818095	-0.271306
C	0.358041	-2.650251	-0.300511
C	0.084711	-1.928434	-1.456255
C	-0.627666	-3.409478	0.312119
C	-1.197577	-1.966211	-1.986929
C	-1.900837	-3.443960	-0.236847
C	-2.194438	-2.719565	-1.384094
H	-1.322888	1.775207	0.979510
H	-1.398839	1.637867	-2.114119
H	-0.910193	5.041841	-0.546194
H	-2.156548	4.834979	0.678752
H	-0.603562	4.046169	0.879370
H	-2.846415	4.353119	-2.119896
H	-3.473343	2.714441	-2.089461
H	-3.947184	3.861839	-0.834876
H	-3.708802	0.951096	-0.831159
H	2.872312	2.839740	-0.451249
H	0.972391	-0.146436	0.679381
H	4.812661	1.362904	-0.509793
H	5.626226	-0.960320	-0.781195
H	0.847646	-1.338463	-1.947410
H	-0.401108	-3.964194	1.213769
H	-1.411491	-1.398164	-2.882868
H	-2.669709	-4.032252	0.245997
H	-3.191865	-2.737161	-1.801151

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	1.721221
Cl2	C15	1.720723
F3	C23	1.336386
O4	C16	1.416451
O4	C14	1.340962
O5	C14	1.206528
O6	C24	1.378971
O6	C21	1.362954
N7	C18	1.150273
C8	C11	1.509565
C8	C9	1.498118
C8	C12	1.509995
C8	C10	1.517655
C9	H30	1.083233
C9	C10	1.522803
C9	C13	1.467852
C10	H31	1.084045
C10	C14	1.472298
C11	H32	1.091213
C11	H33	1.091135
C11	H34	1.087153
C12	H35	1.090926
C12	H37	1.091245
C12	H36	1.088992
C13	C15	1.327161
C13	H38	1.083267
C16	C18	1.464173
C16	C17	1.513602
C16	H39	1.095551
C17	C20	1.387772
C17	C19	1.386229
C19	H40	1.083598
C19	C21	1.384903
C20	H41	1.082256
C20	C22	1.386257
C21	C23	1.387239
C22	H42	1.081970
C22	C23	1.379565
C24	C26	1.386852
C24	C25	1.389775
C25	H43	1.082298
C25	C27	1.388274
C26	H44	1.082595
C26	C28	1.386909
C27	C29	1.387330
C27	H45	1.082194
C28	H46	1.081846
C28	C29	1.388209
C29	H47	1.081252

Solvation input


CPCM Dielectric	-0.03912065Eh
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	-2149.92151503	Eh
Nuclear Repulsion	3178.06719997	Eh
Electronic Energy	-5327.98871500	Eh
One Electron Energy	-9269.24023678	Eh
Two Electron Energy	3941.25152178	Eh
Potential Energy	-4293.37478312	Eh
Kinetic Energy	2143.45326809	Eh
Virial Ratio	2.00301768
Dispersion correction	-0.031767584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17988	4.92535	-1.25453
y	22.74631	-21.26625	1.48006
z	-14.99419	13.38328	-1.61092
μ [Debye]			6.40990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92151503	Eh
Final Single Point Energy	-2149.95328261
CPCM Dielectric	-0.03912065	Eh
Nuclear Repulsion	3178.06719997	Eh
Dispersion correction	-0.031767584	Eh

Report data

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