Flometoquin_CONF165_water

Title:	Flometoquin_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348789
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_CONF165_water
F	5.339105	0.861889	1.071496
F	6.524783	1.174720	-0.699742
F	4.442280	1.718047	-0.675939
O	-1.739299	1.819624	1.355305
O	0.334437	-2.817605	0.742191
O	-0.677180	1.914292	-0.573904
O	5.076453	-0.418046	-0.730870
O	0.101325	3.021277	1.221155
N	-4.608147	-0.655406	-0.315320
C	-2.365114	-0.351629	0.539840
C	-3.384325	-1.149038	-0.020208
C	-3.903876	1.524860	0.429356
C	-4.863677	0.609540	-0.106657
C	-2.680083	1.008965	0.746376
C	-1.112862	-0.925189	0.828616
C	-1.882319	-3.062842	-0.056376
C	-3.114322	-2.507446	-0.289307
C	-0.883067	-2.233085	0.505247
C	-6.229432	1.095361	-0.498308
C	-4.251385	2.966015	0.638700
C	-1.585298	-4.493049	-0.379998
C	-6.258277	1.626255	-1.930725
C	1.477479	-2.172031	0.355640
C	1.533284	-1.356992	-0.769696
C	2.616499	-2.409746	1.111886
C	-0.694082	2.307973	0.674854
C	2.733610	-0.763937	-1.124499
C	3.817732	-1.818925	0.753554
C	3.860233	-0.993717	-0.355267
C	0.445261	2.317204	-1.370571
C	5.330606	0.812470	-0.260472
H	-0.325659	-0.345106	1.293504
H	-3.905301	-3.111296	-0.716750
H	-6.928357	0.263087	-0.411095
H	-6.573437	1.870713	0.187692
H	-4.612475	3.422139	-0.282955
H	-5.044804	3.071613	1.380356
H	-3.404557	3.554980	0.981132
H	-1.300745	-5.058762	0.508389
H	-2.457726	-4.975743	-0.816409
H	-0.763870	-4.579973	-1.092772
H	-5.984779	0.847023	-2.642244
H	-7.258661	1.975244	-2.186754
H	-5.571353	2.461282	-2.071292
H	0.657424	-1.176466	-1.378489
H	2.566630	-3.054065	1.979797
H	2.782381	-0.139712	-2.006804
H	4.708984	-2.006735	1.337437
H	0.318345	1.819749	-2.326834
H	1.383079	2.002221	-0.915765
H	0.447062	3.395912	-1.518293

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	1.332912
F2	C31	1.322967
F3	C31	1.334843
O4	C14	1.383126
O4	C26	1.339394
O5	C18	1.371175
O5	C23	1.368478
O6	C26	1.309453
O6	C30	1.434186
O7	C29	1.397020
O7	C31	1.341655
O8	C26	1.199967
N9	C13	1.307258
N9	C11	1.352222
C10	C11	1.410073
C10	C15	1.407302
C10	C14	1.411764
C11	C17	1.410882
C12	C20	1.497169
C12	C14	1.365401
C12	C13	1.430503
C13	C19	1.501566
C15	C18	1.366735
C15	H32	1.082731
C16	C18	1.415069
C16	C17	1.371333
C16	C21	1.496143
C17	H33	1.083047
C19	H35	1.090920
C19	C22	1.527907
C19	H34	1.090313
C20	H38	1.086857
C20	H37	1.091200
C20	H36	1.089900
C21	H40	1.088384
C21	H39	1.090978
C21	H41	1.091030
C22	H42	1.090075
C22	H43	1.090006
C22	H44	1.090364
C23	C25	1.387726
C23	C24	1.390606
C24	C27	1.385057
C24	H45	1.081827
C25	C28	1.385797
C25	H46	1.082083
C27	C29	1.383400
C27	H47	1.081895
C28	H48	1.081907
C28	C29	1.382844
C30	H50	1.088837
C30	H51	1.088777
C30	H49	1.085361

Solvation input


CPCM Dielectric	-0.03653485Eh
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	-1581.00903587	Eh
Nuclear Repulsion	3163.35697809	Eh
Electronic Energy	-4744.36601397	Eh
One Electron Energy	-8455.18507441	Eh
Two Electron Energy	3710.81906045	Eh
Potential Energy	-3155.76653179	Eh
Kinetic Energy	1574.75749592	Eh
Virial Ratio	2.00396984
Dispersion correction	-0.027332906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.66457	52.72670	-0.93787
y	-3.17051	2.81720	-0.35331
z	-9.88544	8.39894	-1.48649
μ [Debye]			4.55691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00903587	Eh
Final Single Point Energy	-1581.03636878
CPCM Dielectric	-0.03653485	Eh
Nuclear Repulsion	3163.35697809	Eh
Dispersion correction	-0.027332906	Eh

Report data

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