Flometoquin_CONF395_water

Title:	Flometoquin_CONF395_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348743
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_CONF395_water
F	5.860686	-0.286894	2.096219
F	7.339168	-1.851138	1.960074
F	6.842023	-0.663697	0.233576
O	-2.480860	2.721493	-0.192977
O	0.848222	-0.774904	-1.686343
O	-2.212422	4.503830	-1.343657
O	5.431155	-2.194456	1.030623
O	-3.508469	2.870603	-2.193644
N	-4.166839	-0.978961	0.569155
C	-2.314974	0.341024	-0.255029
C	-2.928771	-0.895152	0.033966
C	-4.317389	1.423914	0.594421
C	-4.831852	0.113498	0.840916
C	-3.068733	1.493771	0.045044
C	-1.020786	0.361744	-0.813498
C	-0.979632	-2.078732	-0.814860
C	-2.234264	-2.086660	-0.262288
C	-0.387041	-0.817876	-1.080308
C	-6.181715	-0.061316	1.473921
C	-5.132828	2.643197	0.895098
C	-0.267339	-3.353268	-1.144844
C	-6.089905	-0.069412	2.999169
C	1.955173	-1.108548	-0.958652
C	3.087926	-1.455543	-1.685782
C	1.983161	-1.101745	0.429768
C	-2.802374	3.334583	-1.340550
C	4.256031	-1.790959	-1.024631
C	3.153940	-1.444563	1.091071
C	4.276125	-1.784612	0.359876
C	-2.432135	5.331344	-2.493207
C	6.344598	-1.256674	1.319539
H	-0.524535	1.297486	-1.037341
H	-2.724339	-3.029266	-0.051551
H	-6.866016	0.723161	1.148312
H	-6.601179	-1.008549	1.134506
H	-5.597082	2.577934	1.878076
H	-4.540931	3.555657	0.883029
H	-5.937112	2.761787	0.166466
H	0.577660	-3.529575	-0.476759
H	-0.943066	-4.201020	-1.047916
H	0.122571	-3.348578	-2.163317
H	-7.077083	-0.207114	3.440418
H	-5.453100	-0.882530	3.347929
H	-5.680592	0.863666	3.388218
H	3.054519	-1.466852	-2.767305
H	1.109289	-0.833932	1.009017
H	5.132001	-2.079282	-1.590342
H	3.174587	-1.457921	2.172683
H	-1.886522	6.249769	-2.301603
H	-3.490033	5.557657	-2.617401
H	-2.044605	4.860548	-3.395332

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	1.333370
F2	C31	1.323949
F3	C31	1.333555
O4	C14	1.381865
O4	C26	1.340214
O5	C18	1.376590
O5	C23	1.366087
O6	C30	1.433359
O6	C26	1.309653
O7	C29	1.397128
O7	C31	1.340629
O8	C26	1.200674
N9	C11	1.351393
N9	C13	1.307503
C10	C11	1.410105
C10	C14	1.409618
C10	C15	1.409695
C11	C17	1.410602
C12	C14	1.365956
C12	C20	1.497330
C12	C13	1.429203
C13	C19	1.501128
C15	C18	1.365402
C15	H32	1.082582
C16	C21	1.496894
C16	C18	1.418233
C16	C17	1.370949
C17	H33	1.083093
C19	H35	1.090139
C19	C22	1.528030
C19	H34	1.090731
C20	H37	1.087691
C20	H38	1.091715
C20	H36	1.089053
C21	H41	1.090568
C21	H40	1.088433
C21	H39	1.091533
C22	H44	1.090656
C22	H43	1.090099
C22	H42	1.090038
C23	C24	1.390055
C23	C25	1.388719
C24	H45	1.082098
C24	C27	1.383508
C25	C28	1.387649
C25	H46	1.082084
C27	H47	1.081888
C27	C29	1.384667
C28	C29	1.381875
C28	H48	1.081892
C30	H51	1.088879
C30	H50	1.088940
C30	H49	1.085316

Solvation input


CPCM Dielectric	-0.03393839Eh
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	-1581.01195110	Eh
Nuclear Repulsion	3012.55627912	Eh
Electronic Energy	-4593.56823022	Eh
One Electron Energy	-8154.70367385	Eh
Two Electron Energy	3561.13544364	Eh
Potential Energy	-3155.76406789	Eh
Kinetic Energy	1574.75211678	Eh
Virial Ratio	2.00397512
Dispersion correction	-0.024927352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.16914	61.18450	-0.98464
y	8.61669	-7.31445	1.30224
z	-2.94597	2.91397	-0.03201
μ [Debye]			4.15050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0119511	Eh
Final Single Point Energy	-1581.03687846
CPCM Dielectric	-0.03393839	Eh
Nuclear Repulsion	3012.55627912	Eh
Dispersion correction	-0.024927352	Eh

Report data

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