Flometoquin_CONF211_water

Title:	Flometoquin_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348780
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF211_water
F	6.649546	-1.150553	0.148221
F	5.805398	-0.542524	-1.723369
F	7.033188	0.829355	-0.604276
O	-2.100943	1.839474	1.289715
O	0.406341	-2.526758	0.497920
O	-0.614291	3.367551	1.440859
O	5.059947	0.412059	0.149182
O	-1.416465	2.859510	-0.600308
N	-4.615967	-0.696620	-0.795531
C	-2.477462	-0.272927	0.252557
C	-3.378087	-1.107223	-0.440391
C	-4.199789	1.441901	0.228169
C	-5.014501	0.509888	-0.485974
C	-2.948089	1.017412	0.570841
C	-1.190303	-0.744718	0.577610
C	-1.707131	-2.873826	-0.493762
C	-2.962507	-2.409437	-0.788939
C	-0.823305	-2.005397	0.194552
C	-6.406505	0.890717	-0.900814
C	-4.691444	2.821802	0.537916
C	-1.268075	-4.251354	-0.879851
C	-7.431945	0.610693	0.196704
C	1.531925	-1.756120	0.392542
C	1.715421	-0.849231	-0.644648
C	2.525832	-1.956304	1.339978
C	-1.368551	2.716621	0.590788
C	2.902522	-0.140772	-0.729124
C	3.717844	-1.253666	1.249645
C	3.891773	-0.351018	0.216077
C	0.242309	4.380382	0.898650
C	6.111202	-0.114602	-0.499177
H	-0.498184	-0.115999	1.123480
H	-3.660986	-3.045104	-1.319015
H	-6.446283	1.943863	-1.183053
H	-6.668081	0.315801	-1.789564
H	-4.663051	3.453641	-0.352085
H	-5.721796	2.808661	0.889231
H	-4.098553	3.311626	1.307425
H	-0.382745	-4.228973	-1.516989
H	-1.019756	-4.856178	-0.006245
H	-2.057881	-4.764929	-1.425086
H	-7.211858	1.158685	1.113443
H	-8.429436	0.903288	-0.131056
H	-7.460093	-0.450631	0.443407
H	0.947742	-0.689292	-1.390343
H	2.373271	-2.662830	2.145387
H	3.046498	0.575700	-1.527056
H	4.487111	-1.399445	1.996420
H	0.778858	4.794520	1.746406
H	-0.337361	5.166904	0.417502
H	0.953899	3.956996	0.191339

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.334966
F2	C31	1.332396
F3	C31	1.323691
O4	C14	1.382108
O4	C26	1.339509
O5	C23	1.368184
O5	C18	1.369627
O6	C30	1.433032
O6	C26	1.309671
O7	C29	1.396922
O7	C31	1.342713
O8	C26	1.200593
N9	C13	1.307791
N9	C11	1.351690
C10	C15	1.408909
C10	C11	1.409735
C10	C14	1.409883
C11	C17	1.410657
C12	C14	1.365419
C12	C20	1.497262
C12	C13	1.429127
C13	C19	1.501599
C15	C18	1.367747
C15	H32	1.082724
C16	C17	1.370677
C16	C21	1.496469
C16	C18	1.417425
C17	H33	1.083017
C19	H34	1.091035
C19	H35	1.090333
C19	C22	1.527903
C20	H36	1.091846
C20	H38	1.087930
C20	H37	1.088678
C21	H41	1.088501
C21	H39	1.090988
C21	H40	1.091175
C22	H44	1.089983
C22	H43	1.089966
C22	H42	1.090479
C23	C25	1.387645
C23	C24	1.389921
C24	H45	1.082115
C24	C27	1.385012
C25	C28	1.386634
C25	H46	1.082191
C27	C29	1.384278
C27	H47	1.082015
C28	H48	1.081987
C28	C29	1.383216
C30	H50	1.089099
C30	H49	1.085396
C30	H51	1.088993

Solvation input


CPCM Dielectric	-0.03338302Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01188041	Eh
Nuclear Repulsion	3069.32898662	Eh
Electronic Energy	-4650.34086703	Eh
One Electron Energy	-8268.14163206	Eh
Two Electron Energy	3617.80076503	Eh
Potential Energy	-3155.75209359	Eh
Kinetic Energy	1574.74021318	Eh
Virial Ratio	2.00398267
Dispersion correction	-0.024840774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.33771	60.86716	-0.47055
y	6.42606	-5.39459	1.03147
z	2.40322	-1.59651	0.80672
μ [Debye]			3.53679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01188041	Eh
Final Single Point Energy	-1581.03672118
CPCM Dielectric	-0.03338302	Eh
Nuclear Repulsion	3069.32898662	Eh
Dispersion correction	-0.024840774	Eh

Report data

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