Cyfluthrin_beta_CONF84_water

Title:	Cyfluthrin_beta_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455680
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_CONF84_water
Cl	-3.094238	5.694752	0.487693
Cl	-5.484074	4.470166	1.539482
F	4.418398	-2.316302	-2.622867
O	0.248869	0.379823	1.206369
O	0.737083	2.218977	0.032968
O	2.264539	-3.506102	-1.650603
N	1.716197	-1.274706	3.657810
C	-2.079118	1.685830	-1.239003
C	-2.215805	2.739575	-0.179772
C	-1.524511	1.426622	0.148942
C	-1.160192	1.974145	-2.400422
C	-3.274247	0.850748	-1.631493
C	-3.501597	3.026481	0.467048
C	-0.080050	1.424494	0.425056
C	-3.955255	4.233526	0.780439
C	1.630347	0.215042	1.511166
C	2.383555	-0.455473	0.390143
C	1.658463	-0.616952	2.716049
C	1.945620	-1.687832	-0.083931
C	3.497309	0.156774	-0.163193
C	2.638595	-2.318473	-1.102322
C	4.190429	-0.467317	-1.190931
C	3.758452	-1.694555	-1.641659
C	1.781332	-4.507221	-0.837932
C	0.719982	-5.254221	-1.325415
C	2.361157	-4.800233	0.389492
C	0.234122	-6.313634	-0.571754
C	1.856618	-5.855269	1.136203
C	0.794167	-6.614320	0.662594
H	-1.547687	3.585207	-0.298688
H	-2.095693	0.722469	0.742680
H	-1.745773	2.380784	-3.226677
H	-0.381244	2.696445	-2.168974
H	-0.683697	1.058522	-2.754941
H	-2.943538	-0.058885	-2.136234
H	-3.884041	0.547308	-0.781473
H	-3.911222	1.401641	-2.326298
H	-4.141136	2.187687	0.714325
H	2.099516	1.170894	1.764619
H	1.068745	-2.161419	0.342318
H	3.833122	1.117118	0.204786
H	5.063866	-0.007301	-1.633877
H	0.282334	-5.012514	-2.285870
H	3.197402	-4.222818	0.763492
H	-0.592896	-6.899077	-0.951758
H	2.305076	-6.086278	2.093755
H	0.408029	-7.436290	1.250234

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	1.721114
Cl2	C15	1.723204
F3	C23	1.335989
O4	C14	1.345353
O4	C16	1.424267
O5	C14	1.205256
O6	C21	1.360512
O6	C24	1.377012
N7	C18	1.150168
C8	C10	1.516960
C8	C9	1.500344
C8	C11	1.508789
C8	C12	1.509882
C9	C10	1.519798
C9	C13	1.467635
C9	H30	1.084258
C10	C14	1.470616
C10	H31	1.083792
C11	H33	1.087219
C11	H32	1.091310
C11	H34	1.091374
C12	H35	1.091588
C12	H37	1.091776
C12	H36	1.089247
C13	C15	1.327018
C13	H38	1.083389
C16	C18	1.464496
C16	H39	1.094537
C16	C17	1.507848
C17	C20	1.386173
C17	C19	1.391130
C19	H40	1.083920
C19	C21	1.383851
C20	H41	1.081869
C20	C22	1.387858
C21	C23	1.390769
C22	C23	1.376907
C22	H42	1.081993
C24	C25	1.386403
C24	C26	1.388749
C25	H43	1.082789
C25	C27	1.387956
C26	H44	1.082862
C26	C28	1.387529
C27	H45	1.082176
C27	C29	1.388408
C28	H46	1.082306
C28	C29	1.388980
C29	H47	1.081692

Solvation input


CPCM Dielectric	-0.03763455Eh
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	-2149.92552239	Eh
Nuclear Repulsion	2875.64563012	Eh
Electronic Energy	-5025.57115251	Eh
One Electron Energy	-8664.45546550	Eh
Two Electron Energy	3638.88431299	Eh
Potential Energy	-4293.35768534	Eh
Kinetic Energy	2143.43216295	Eh
Virial Ratio	2.00302942
Dispersion correction	-0.023520984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27493	-4.92914	-0.65421
y	-25.43360	25.06324	-0.37036
z	-10.64170	9.75813	-0.88357
μ [Debye]			2.94877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92552239	Eh
Final Single Point Energy	-2149.94904337
CPCM Dielectric	-0.03763455	Eh
Nuclear Repulsion	2875.64563012	Eh
Dispersion correction	-0.023520984	Eh

Report data

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