Flometoquin_CONF260_water

Title:	Flometoquin_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348774
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_CONF260_water
F	5.348426	1.183247	-0.214369
F	4.617444	1.148272	1.797373
F	6.694164	0.728090	1.402687
O	-1.463460	1.951959	0.088752
O	0.405554	-2.699384	-0.922558
O	-0.080999	3.184061	-0.982869
O	5.248662	-0.767495	0.857558
O	-1.765525	2.225116	-2.127705
N	-4.597804	-0.744363	0.249651
C	-2.244598	-0.298138	-0.089936
C	-3.347101	-1.173883	-0.030362
C	-3.780900	1.513471	0.427382
C	-4.812998	0.525383	0.476340
C	-2.524422	1.065814	0.136146
C	-0.960108	-0.801679	-0.379322
C	-1.892784	-3.047211	-0.572116
C	-3.134992	-2.545451	-0.285974
C	-0.801332	-2.141637	-0.605352
C	-6.219356	0.922574	0.821717
C	-4.089334	2.960695	0.654632
C	-1.676994	-4.502689	-0.844178
C	-6.461160	0.908140	2.330369
C	1.571059	-2.149675	-0.458214
C	2.603637	-1.975117	-1.365331
C	1.748410	-1.851079	0.886743
C	-1.153690	2.445930	-1.118641
C	3.828890	-1.494682	-0.927597
C	2.969372	-1.365433	1.323227
C	3.995608	-1.190843	0.410280
C	0.426375	3.803565	-2.171239
C	5.461540	0.553042	0.954584
H	-0.106448	-0.137217	-0.417133
H	-3.987617	-3.212128	-0.246133
H	-6.448346	1.911788	0.423278
H	-6.903140	0.221881	0.341919
H	-4.719336	3.353035	-0.145468
H	-4.630345	3.107356	1.589227
H	-3.194845	3.576883	0.699063
H	-2.615551	-5.047988	-0.764084
H	-1.278908	-4.671623	-1.845882
H	-0.971925	-4.945968	-0.139434
H	-7.489921	1.190378	2.553962
H	-6.290838	-0.085746	2.744363
H	-5.805896	1.604510	2.854839
H	2.457374	-2.221050	-2.408544
H	0.947685	-2.001605	1.598582
H	4.644391	-1.370608	-1.626946
H	3.119087	-1.151561	2.372695
H	0.705710	3.056886	-2.912283
H	1.309271	4.353322	-1.861714
H	-0.301026	4.493272	-2.594763

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	1.332818
F2	C31	1.333075
F3	C31	1.323178
O4	C26	1.340807
O4	C14	1.383163
O5	C23	1.369743
O5	C18	1.366849
O6	C26	1.309174
O6	C30	1.432982
O7	C31	1.341100
O7	C29	1.396218
O8	C26	1.200546
N9	C13	1.307651
N9	C11	1.351722
C10	C11	1.409252
C10	C14	1.410595
C10	C15	1.409685
C11	C17	1.411215
C12	C20	1.497074
C12	C14	1.365266
C12	C13	1.429665
C13	C19	1.501629
C15	H32	1.082439
C15	C18	1.368133
C16	C21	1.496329
C16	C17	1.369935
C16	C18	1.418604
C17	H33	1.083058
C19	C22	1.527975
C19	H34	1.090749
C19	H35	1.090292
C20	H38	1.087094
C20	H37	1.089803
C20	H36	1.091326
C21	H40	1.091065
C21	H39	1.088419
C21	H41	1.091001
C22	H44	1.090583
C22	H42	1.089955
C22	H43	1.090050
C23	C25	1.389072
C23	C24	1.385478
C24	C27	1.386966
C24	H45	1.081744
C25	C28	1.384600
C25	H46	1.081912
C27	H47	1.081446
C27	C29	1.382038
C28	H48	1.081452
C28	C29	1.384599
C30	H50	1.085147
C30	H49	1.088441
C30	H51	1.088201

Solvation input


CPCM Dielectric	-0.03445646Eh
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	-1581.01192075	Eh
Nuclear Repulsion	3094.95826665	Eh
Electronic Energy	-4675.97018740	Eh
One Electron Energy	-8319.56475960	Eh
Two Electron Energy	3643.59457220	Eh
Potential Energy	-3155.77413797	Eh
Kinetic Energy	1574.76221722	Eh
Virial Ratio	2.00396866
Dispersion correction	-0.024590504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.47527	54.61658	0.14131
y	-0.65646	1.39847	0.74202
z	-2.82694	2.90665	0.07972
μ [Debye]			1.93062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01192075	Eh
Final Single Point Energy	-1581.03651126
CPCM Dielectric	-0.03445646	Eh
Nuclear Repulsion	3094.95826665	Eh
Dispersion correction	-0.024590504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License