Cyfluthrin_beta_CONF55_water

Title:	Cyfluthrin_beta_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455659
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_CONF55_water
Cl	-2.328412	-0.895825	-2.426896
Cl	-4.531162	0.641310	-3.471179
F	4.032854	-3.315756	-0.520162
O	0.923264	1.924503	-0.077169
O	0.780084	4.135802	0.149685
O	2.037692	-2.851198	1.158071
N	2.785969	2.765277	2.630288
C	-2.066452	2.177726	0.842666
C	-1.873331	1.579781	-0.523709
C	-1.216291	2.902429	-0.185365
C	-1.425623	1.470468	2.011473
C	-3.373135	2.839924	1.206002
C	-2.954072	1.569161	-1.516724
C	0.239346	3.071768	-0.026342
C	-3.227859	0.571690	-2.347396
C	2.319913	1.958142	0.183186
C	2.828646	0.549913	0.018024
C	2.564025	2.431803	1.552012
C	2.209123	-0.475351	0.724864
C	3.870240	0.275333	-0.851969
C	2.599230	-1.786585	0.526767
C	4.296459	-1.035855	-1.022084
C	3.652069	-2.046499	-0.346382
C	0.721034	-2.776091	1.562143
C	-0.279893	-2.328922	0.708749
C	0.426730	-3.212882	2.843207
C	-1.589716	-2.304515	1.163996
C	-0.891653	-3.199697	3.278521
C	-1.901472	-2.737961	2.446520
H	-1.215182	0.719127	-0.544788
H	-1.679936	3.791636	-0.597550
H	-0.540192	0.898793	1.742191
H	-1.146046	2.185621	2.787125
H	-2.139575	0.771265	2.449883
H	-3.789466	3.439706	0.398194
H	-4.114164	2.089910	1.487297
H	-3.230247	3.501269	2.061765
H	-3.591038	2.442941	-1.582988
H	2.835452	2.633668	-0.505634
H	1.413278	-0.252801	1.424834
H	4.349723	1.072525	-1.403796
H	5.109261	-1.272028	-1.695773
H	-0.047540	-1.999447	-0.296432
H	1.219272	-3.562426	3.492156
H	-2.372770	-1.951422	0.505971
H	-1.124074	-3.544979	4.277196
H	-2.926231	-2.719971	2.792038

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	1.723057
Cl2	C15	1.722305
F3	C23	1.336492
O4	C14	1.336617
O4	C16	1.421107
O5	C14	1.206462
O6	C21	1.359143
O6	C24	1.379313
N7	C18	1.150280
C8	C11	1.508968
C8	C12	1.509285
C8	C9	1.503933
C8	C10	1.518162
C9	C10	1.515116
C9	C13	1.467717
C9	H30	1.083665
C10	H31	1.084229
C10	C14	1.474057
C11	H32	1.087802
C11	H33	1.091441
C11	H34	1.091245
C12	H35	1.088863
C12	H37	1.090928
C12	H36	1.091225
C13	H38	1.083332
C13	C15	1.326621
C16	C17	1.506385
C16	C18	1.468887
C16	H39	1.093887
C17	C19	1.390898
C17	C20	1.384630
C19	H40	1.082985
C19	C21	1.382303
C20	H41	1.081634
C20	C22	1.389178
C21	C23	1.392270
C22	H42	1.081796
C22	C23	1.375941
C24	C25	1.389279
C24	C26	1.385109
C25	H43	1.083019
C25	C27	1.386896
C26	H44	1.082330
C26	C28	1.388454
C27	C29	1.389221
C27	H45	1.082056
C28	C29	1.387501
C28	H46	1.081939
C29	H47	1.081590

Solvation input


CPCM Dielectric	-0.04184847Eh
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	-2149.92409796	Eh
Nuclear Repulsion	3075.62987923	Eh
Electronic Energy	-5225.55397720	Eh
One Electron Energy	-9063.49621962	Eh
Two Electron Energy	3837.94224243	Eh
Potential Energy	-4293.37745413	Eh
Kinetic Energy	2143.45335616	Eh
Virial Ratio	2.00301884
Dispersion correction	-0.028839940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.98221	4.72673	-1.25548
y	10.58766	-10.70422	-0.11657
z	24.13607	-24.94868	-0.81261
μ [Debye]			3.81281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92409796	Eh
Final Single Point Energy	-2149.9529379
CPCM Dielectric	-0.04184847	Eh
Nuclear Repulsion	3075.62987923	Eh
Dispersion correction	-0.028839940	Eh

Report data

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