Flometoquin_CONF389_water

Title:	Flometoquin_CONF389_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348744
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_CONF389_water
F	6.493017	-2.464898	-0.851360
F	5.326117	-1.622482	-2.433134
F	7.247502	-0.775897	-1.951825
O	-2.914769	2.025942	1.758054
O	0.633398	-1.536821	1.469338
O	-2.121169	3.831943	2.572792
O	5.631251	-0.428784	-0.576009
O	-2.167118	3.605935	0.332670
N	-4.010721	-0.530609	-1.301842
C	-2.448678	0.111058	0.427336
C	-2.869554	-0.744508	-0.610930
C	-4.459815	1.418270	0.040975
C	-4.771558	0.489447	-0.999250
C	-3.291234	1.203604	0.715386
C	-1.244524	-0.159852	1.107880
C	-0.902953	-2.137558	-0.281234
C	-2.072369	-1.860848	-0.941190
C	-0.509310	-1.254129	0.754834
C	-6.043038	0.633019	-1.784221
C	-5.363395	2.573032	0.346098
C	-0.073139	-3.333863	-0.627261
C	-7.199507	-0.116256	-1.124557
C	1.844412	-1.227879	0.919991
C	1.987647	-0.439410	-0.214434
C	2.962176	-1.737460	1.571073
C	-2.370642	3.210436	1.447808
C	3.256466	-0.187922	-0.713522
C	4.228014	-1.477501	1.075663
C	4.360307	-0.714512	-0.071826
C	-1.551816	5.143117	2.477961
C	6.154760	-1.314625	-1.437001
H	-0.899411	0.480941	1.909025
H	-2.410142	-2.513008	-1.737041
H	-6.305373	1.684444	-1.907068
H	-5.877514	0.229966	-2.783644
H	-5.241191	3.371863	-0.387597
H	-6.409913	2.274157	0.323671
H	-5.178188	2.997618	1.330416
H	0.128946	-3.952033	0.247646
H	-0.584016	-3.951106	-1.363184
H	0.891978	-3.049872	-1.050458
H	-8.113266	0.001770	-1.706650
H	-6.983818	-1.182423	-1.054435
H	-7.398976	0.249407	-0.116660
H	1.130530	-0.018401	-0.722643
H	2.842129	-2.339190	2.462329
H	3.373693	0.426330	-1.596287
H	5.098179	-1.865378	1.588322
H	-1.446012	5.490795	3.500552
H	-2.209214	5.817297	1.932188
H	-0.573258	5.111844	2.002772

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	1.334362
F2	C31	1.331806
F3	C31	1.322632
O4	C14	1.380262
O4	C26	1.339908
O5	C23	1.365204
O5	C18	1.377030
O6	C30	1.432597
O6	C26	1.309235
O7	C31	1.341672
O7	C29	1.396832
O8	C26	1.200572
N9	C11	1.351064
N9	C13	1.308033
C10	C14	1.409443
C10	C11	1.409655
C10	C15	1.409439
C11	C17	1.410954
C12	C14	1.366197
C12	C20	1.497676
C12	C13	1.428973
C13	C19	1.501151
C15	H32	1.082383
C15	C18	1.364780
C16	C21	1.496486
C16	C18	1.417335
C16	C17	1.371001
C17	H33	1.082951
C19	H35	1.090273
C19	C22	1.527740
C19	H34	1.090599
C20	H38	1.087868
C20	H36	1.091500
C20	H37	1.088590
C21	H39	1.090154
C21	H41	1.091420
C21	H40	1.087919
C22	H43	1.090023
C22	H42	1.089825
C22	H44	1.090575
C23	C24	1.388928
C23	C25	1.390315
C24	C27	1.386448
C24	H45	1.081746
C25	C28	1.383964
C25	H46	1.082048
C27	C29	1.381136
C27	H47	1.081814
C28	H48	1.081876
C28	C29	1.384335
C30	H49	1.085250
C30	H50	1.088374
C30	H51	1.088282

Solvation input


CPCM Dielectric	-0.03305908Eh
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	-1581.01166530	Eh
Nuclear Repulsion	3030.84583122	Eh
Electronic Energy	-4611.85749653	Eh
One Electron Energy	-8191.25209578	Eh
Two Electron Energy	3579.39459925	Eh
Potential Energy	-3155.78980701	Eh
Kinetic Energy	1574.77814171	Eh
Virial Ratio	2.00395835
Dispersion correction	-0.024968787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.00320	59.77405	-1.22915
y	13.07136	-11.90355	1.16781
z	5.85303	-4.72282	1.13022
μ [Debye]			5.17927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0116653	Eh
Final Single Point Energy	-1581.03663409
CPCM Dielectric	-0.03305908	Eh
Nuclear Repulsion	3030.84583122	Eh
Dispersion correction	-0.024968787	Eh

Report data

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