Flometoquin_CONF405_water

Title:	Flometoquin_CONF405_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348737
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_CONF405_water
F	5.627560	-1.994322	-2.717327
F	7.577482	-1.259586	-2.175331
F	6.495224	-2.559437	-0.842976
O	-2.642175	2.813326	0.546863
O	1.002807	-0.581434	1.428935
O	-3.492467	2.215084	2.488840
O	5.876488	-0.439866	-1.143831
O	-2.447271	4.192194	2.254426
N	-3.908164	-0.793918	-1.042220
C	-2.225786	0.497722	0.121148
C	-2.698079	-0.703803	-0.445725
C	-4.324776	1.526209	-0.543177
C	-4.685269	0.256498	-1.093995
C	-3.097335	1.604952	0.050495
C	-0.949556	0.529195	0.719401
C	-0.650371	-1.839979	0.215984
C	-1.885737	-1.855592	-0.378834
C	-0.200888	-0.611953	0.762182
C	-6.028878	0.069897	-1.737196
C	-5.261435	2.691358	-0.627450
C	0.186429	-3.076558	0.314154
C	-7.096966	-0.324427	-0.718310
C	2.170520	-0.566787	0.722407
C	3.325264	-0.828032	1.451881
C	2.244376	-0.284128	-0.635146
C	-2.844254	3.142967	1.829631
C	4.557766	-0.807391	0.825006
C	3.482774	-0.268551	-1.263383
C	4.624444	-0.529104	-0.529916
C	-3.747601	2.459303	3.878423
C	6.374571	-1.550144	-1.706023
H	-0.554495	1.439101	1.152864
H	-2.268055	-2.775821	-0.803055
H	-6.336342	0.977697	-2.257509
H	-5.945067	-0.714204	-2.490055
H	-6.213408	2.465475	-0.146122
H	-4.865391	3.588544	-0.158822
H	-5.480282	2.940071	-1.666800
H	0.486216	-3.278460	1.343206
H	-0.366569	-3.940492	-0.049483
H	1.100140	-2.997813	-0.277875
H	-7.213385	0.426446	0.063848
H	-8.063573	-0.444148	-1.207664
H	-6.848481	-1.270442	-0.237009
H	3.258681	-1.043583	2.510186
H	1.356584	-0.066959	-1.214577
H	5.457579	-0.995105	1.395567
H	3.544355	-0.031961	-2.317316
H	-2.816730	2.575701	4.430778
H	-4.274608	1.581086	4.237322
H	-4.373852	3.339700	4.011145

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	1.333437
F2	C31	1.323506
F3	C31	1.333447
O4	C26	1.339773
O4	C14	1.383373
O5	C23	1.364899
O5	C18	1.376362
O6	C26	1.309849
O6	C30	1.433763
O7	C29	1.397308
O7	C31	1.340471
O8	C26	1.199551
N9	C13	1.307649
N9	C11	1.352122
C10	C15	1.409844
C10	C11	1.409989
C10	C14	1.410868
C11	C17	1.411025
C12	C13	1.430217
C12	C14	1.365745
C12	C20	1.497332
C13	C19	1.501270
C15	H32	1.082540
C15	C18	1.365486
C16	C21	1.496329
C16	C17	1.371197
C16	C18	1.417186
C17	H33	1.083029
C19	H35	1.090246
C19	H34	1.090578
C19	C22	1.527885
C20	H37	1.086925
C20	H38	1.090871
C20	H36	1.090391
C21	H40	1.088311
C21	H39	1.090681
C21	H41	1.091589
C22	H44	1.090110
C22	H42	1.090475
C22	H43	1.090014
C23	C24	1.390617
C23	C25	1.388633
C24	C27	1.382917
C24	H45	1.082084
C25	C28	1.388724
C25	H46	1.082163
C27	C29	1.384812
C27	H47	1.081869
C28	H48	1.081916
C28	C29	1.381764
C30	H50	1.085270
C30	H51	1.088533
C30	H49	1.088653

Solvation input


CPCM Dielectric	-0.03537029Eh
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	-1581.00968755	Eh
Nuclear Repulsion	3028.69691654	Eh
Electronic Energy	-4609.70660410	Eh
One Electron Energy	-8186.29244166	Eh
Two Electron Energy	3576.58583756	Eh
Potential Energy	-3155.74978541	Eh
Kinetic Energy	1574.74009785	Eh
Virial Ratio	2.00398135
Dispersion correction	-0.025331095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.20772	64.00486	-2.20286
y	6.95494	-7.47856	-0.52362
z	11.81498	-10.96721	0.84777
μ [Debye]			6.14541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00968755	Eh
Final Single Point Energy	-1581.03501865
CPCM Dielectric	-0.03537029	Eh
Nuclear Repulsion	3028.69691654	Eh
Dispersion correction	-0.025331095	Eh

Report data

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