Flometoquin_CONF353_water

Title:	Flometoquin_CONF353_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348752
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_CONF353_water
F	7.057634	-0.762384	-2.179627
F	6.329231	-2.334253	-0.902348
F	5.123123	-1.644676	-2.529363
O	-3.031175	2.027681	1.821748
O	0.652518	-1.430044	1.610346
O	-1.883931	3.686194	2.525858
O	5.473672	-0.279785	-0.803193
O	-1.735544	3.136035	0.346401
N	-4.158265	-0.801239	-0.980714
C	-2.536946	0.025160	0.611361
C	-2.971116	-0.916160	-0.343985
C	-4.601174	1.242613	0.216525
C	-4.938340	0.214738	-0.719542
C	-3.402167	1.112510	0.855618
C	-1.298572	-0.162399	1.256357
C	-0.933349	-2.206800	-0.024863
C	-2.145290	-2.021326	-0.639206
C	-0.533967	-1.246007	0.936126
C	-6.223356	0.292743	-1.491829
C	-5.540560	2.378168	0.480528
C	-0.064445	-3.383003	-0.342458
C	-6.065842	1.102220	-2.778454
C	1.816672	-1.098389	0.978743
C	1.860582	-0.394929	-0.218542
C	2.991929	-1.496394	1.606228
C	-2.162915	2.981967	1.457527
C	3.086447	-0.130739	-0.810185
C	4.214301	-1.221254	1.019467
C	4.246850	-0.556564	-0.194661
C	-0.949012	4.759925	2.366680
C	5.977865	-1.244428	-1.587716
H	-0.943504	0.525338	2.013346
H	-2.493048	-2.737492	-1.373458
H	-6.535625	-0.721391	-1.741912
H	-7.014768	0.726614	-0.879554
H	-5.128478	3.110520	1.169891
H	-5.794892	2.903762	-0.439900
H	-6.475036	2.014895	0.910874
H	0.856798	-3.079256	-0.843020
H	0.223393	-3.928852	0.556370
H	-0.583408	-4.073686	-1.003832
H	-7.011139	1.146144	-3.319252
H	-5.750873	2.127019	-2.579580
H	-5.325386	0.648703	-3.437548
H	0.957906	-0.054307	-0.707714
H	2.949986	-2.026505	2.548706
H	3.125775	0.411787	-1.745478
H	5.128868	-1.524284	1.511488
H	0.023277	4.387407	2.048700
H	-0.857479	5.216520	3.347011
H	-1.315223	5.498556	1.655706

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	1.322356
F2	C31	1.334506
F3	C31	1.333222
O4	C14	1.381514
O4	C26	1.340595
O5	C18	1.377022
O5	C23	1.365347
O6	C30	1.432588
O6	C26	1.309618
O7	C31	1.341724
O7	C29	1.397144
O8	C26	1.200410
N9	C13	1.307263
N9	C11	1.352018
C10	C14	1.410886
C10	C15	1.408818
C10	C11	1.409707
C11	C17	1.410864
C12	C14	1.364912
C12	C20	1.497207
C12	C13	1.430535
C13	C19	1.501259
C15	H32	1.082630
C15	C18	1.364322
C16	C21	1.496434
C16	C18	1.416379
C16	C17	1.371357
C17	H33	1.083031
C19	H35	1.090623
C19	C22	1.528224
C19	H34	1.090193
C20	H38	1.091059
C20	H37	1.090010
C20	H36	1.086910
C21	H40	1.090272
C21	H39	1.091565
C21	H41	1.088017
C22	H44	1.090118
C22	H43	1.090399
C22	H42	1.089944
C23	C24	1.389344
C23	C25	1.390458
C24	C27	1.386572
C24	H45	1.081729
C25	H46	1.082147
C25	C28	1.383540
C27	C29	1.380845
C27	H47	1.081968
C28	C29	1.384550
C28	H48	1.081825
C30	H49	1.088681
C30	H50	1.085314
C30	H51	1.088655

Solvation input


CPCM Dielectric	-0.03357356Eh
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	-1581.01144232	Eh
Nuclear Repulsion	3054.30246980	Eh
Electronic Energy	-4635.31391212	Eh
One Electron Energy	-8238.24593669	Eh
Two Electron Energy	3602.93202457	Eh
Potential Energy	-3155.78448899	Eh
Kinetic Energy	1574.77304666	Eh
Virial Ratio	2.00396146
Dispersion correction	-0.025177918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.56513	55.43773	-1.12740
y	14.41394	-13.19873	1.21521
z	3.22015	-2.16226	1.05789
μ [Debye]			4.99829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01144232	Eh
Final Single Point Energy	-1581.03662024
CPCM Dielectric	-0.03357356	Eh
Nuclear Repulsion	3054.3024698	Eh
Dispersion correction	-0.025177918	Eh

Report data

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