Cyfluthrin_beta_CONF62_water

Title:	Cyfluthrin_beta_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455664
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_CONF62_water
Cl	-2.556175	4.050898	1.161978
Cl	-5.413125	3.673017	0.970200
F	4.855325	-2.711398	-1.819447
O	0.719691	1.037732	1.146987
O	0.638099	2.058475	-0.842603
O	2.308344	-3.117289	-1.341755
N	2.844281	0.889119	3.662446
C	-1.994039	0.268299	-0.941425
C	-2.333320	1.717595	-0.856521
C	-1.354651	1.143467	0.133863
C	-1.178065	-0.215685	-2.112763
C	-2.979186	-0.751720	-0.427764
C	-3.663678	2.168121	-0.391953
C	0.071095	1.486789	0.053327
C	-3.850767	3.164818	0.460069
C	2.128224	1.165038	1.162640
C	2.836231	0.120195	0.322048
C	2.510217	1.005608	2.567954
C	2.173469	-1.025535	-0.100683
C	4.175576	0.315443	0.020753
C	2.857077	-1.984356	-0.834328
C	4.865908	-0.645902	-0.701929
C	4.203706	-1.778552	-1.116170
C	1.071413	-3.548566	-0.911697
C	0.089595	-3.732024	-1.871919
C	0.836437	-3.847350	0.422909
C	-1.152319	-4.218610	-1.486829
C	-0.413359	-4.320465	0.795722
C	-1.409999	-4.506818	-0.154139
H	-1.892504	2.343423	-1.628945
H	-1.718836	0.960430	1.138176
H	-1.847463	-0.584240	-2.891922
H	-0.561424	0.562648	-2.557702
H	-0.527906	-1.042027	-1.821927
H	-3.705255	-1.004890	-1.202327
H	-2.461667	-1.670819	-0.147146
H	-3.527652	-0.400749	0.446547
H	-4.541131	1.672169	-0.790771
H	2.444685	2.167494	0.852875
H	1.128811	-1.179664	0.134453
H	4.687866	1.210355	0.349924
H	5.912702	-0.517124	-0.943520
H	0.294926	-3.498005	-2.908400
H	1.614246	-3.712600	1.164206
H	-1.921783	-4.363153	-2.233542
H	-0.604330	-4.550523	1.835520
H	-2.381052	-4.879093	0.143587

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	1.718657
Cl2	C15	1.720309
F3	C23	1.337687
O4	C16	1.414361
O4	C14	1.348488
O5	C14	1.204578
O6	C24	1.378749
O6	C21	1.357250
N7	C18	1.150253
C8	C11	1.507344
C8	C9	1.490899
C8	C10	1.526755
C8	C12	1.508244
C9	C13	1.479409
C9	H30	1.087483
C9	C10	1.506080
C10	H31	1.083872
C10	C14	1.468710
C11	H33	1.088126
C11	H32	1.091336
C11	H34	1.090932
C12	H37	1.090145
C12	H36	1.091474
C12	H35	1.091430
C13	C15	1.324518
C13	H38	1.083950
C16	H39	1.095911
C16	C18	1.465006
C16	C17	1.516432
C17	C20	1.386631
C17	C19	1.389479
C19	C21	1.387405
C19	H40	1.081829
C20	C22	1.386727
C20	H41	1.082433
C21	C23	1.391115
C22	H42	1.082002
C22	C23	1.375864
C24	C26	1.387681
C24	C25	1.385514
C25	H43	1.082229
C25	C27	1.388312
C26	C28	1.387378
C26	H44	1.082897
C27	H45	1.081919
C27	C29	1.387633
C28	C29	1.389336
C28	H46	1.081932
C29	H47	1.081746

Solvation input


CPCM Dielectric	-0.03758096Eh
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	-2149.92202079	Eh
Nuclear Repulsion	3034.02193493	Eh
Electronic Energy	-5183.94395573	Eh
One Electron Energy	-8980.83965264	Eh
Two Electron Energy	3796.89569691	Eh
Potential Energy	-4293.37736206	Eh
Kinetic Energy	2143.45534126	Eh
Virial Ratio	2.00301694
Dispersion correction	-0.028753393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.39236	0.76775	-1.62461
y	-25.17434	24.34879	-0.82556
z	-11.33008	10.15365	-1.17643
μ [Debye]			5.51335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92202079	Eh
Final Single Point Energy	-2149.95077419
CPCM Dielectric	-0.03758096	Eh
Nuclear Repulsion	3034.02193493	Eh
Dispersion correction	-0.028753393	Eh

Report data

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