Flometoquin_CONF16_water

Title:	Flometoquin_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348790
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_CONF16_water
F	6.485797	-1.098688	0.235184
F	5.821168	-0.119194	-1.549318
F	6.972191	0.972349	-0.089749
O	-1.994883	1.878200	1.064831
O	0.360680	-2.584135	0.202526
O	-0.234934	3.089860	1.046036
O	4.932251	0.492853	0.398024
O	-0.946484	2.217271	-0.903793
N	-4.742475	-0.711627	-0.629021
C	-2.504751	-0.290920	0.185675
C	-3.476986	-1.126731	-0.398170
C	-4.184230	1.464539	0.238938
C	-5.091502	0.509733	-0.318989
C	-2.912400	1.028016	0.477385
C	-1.207303	-0.784071	0.423161
C	-1.836275	-2.915251	-0.577446
C	-3.108838	-2.440496	-0.759198
C	-0.884386	-2.049811	0.019642
C	-6.528091	0.881080	-0.548721
C	-4.619183	2.870839	0.513078
C	-1.448382	-4.302188	-0.983929
C	-7.372407	0.682694	0.710064
C	1.467365	-1.776464	0.234511
C	1.677534	-0.773288	-0.705434
C	2.409919	-2.033715	1.218011
C	-1.035996	2.389493	0.281041
C	2.844213	-0.028166	-0.657802
C	3.582353	-1.294619	1.259856
C	3.784417	-0.299206	0.322155
C	0.893993	3.698675	0.407462
C	6.027115	0.059053	-0.244024
H	-0.468715	-0.173129	0.925273
H	-3.861057	-3.078108	-1.207117
H	-6.610681	1.915297	-0.886269
H	-6.922438	0.253416	-1.348182
H	-3.828498	3.472105	0.954236
H	-4.932143	3.365354	-0.407641
H	-5.469269	2.898257	1.195289
H	-2.295542	-4.820584	-1.429028
H	-0.638944	-4.295346	-1.715581
H	-1.106660	-4.892988	-0.132671
H	-8.410213	0.956871	0.520231
H	-7.356642	-0.359084	1.031027
H	-7.016370	1.292511	1.540839
H	0.943801	-0.564228	-1.473003
H	2.233396	-2.812433	1.948101
H	3.009845	0.762001	-1.378134
H	4.314223	-1.484617	2.033426
H	1.422291	4.231071	1.191740
H	0.580490	4.402480	-0.361704
H	1.551674	2.944268	-0.023612

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	1.334314
F2	C31	1.333409
F3	C31	1.323283
O4	C26	1.339855
O4	C14	1.381935
O5	C18	1.367164
O5	C23	1.370441
O6	C26	1.310508
O6	C30	1.432797
O7	C31	1.341318
O7	C29	1.396652
O8	C26	1.200627
N9	C13	1.307540
N9	C11	1.351690
C10	C15	1.408179
C10	C11	1.408792
C10	C14	1.410980
C11	C17	1.411330
C12	C13	1.430412
C12	C20	1.497336
C12	C14	1.365636
C13	C19	1.501487
C15	H32	1.082072
C15	C18	1.367187
C16	C17	1.370344
C16	C21	1.496424
C16	C18	1.418306
C17	H33	1.083058
C19	H34	1.091038
C19	C22	1.528648
C19	H35	1.090234
C20	H37	1.090969
C20	H38	1.090326
C20	H36	1.086887
C21	H39	1.088360
C21	H41	1.091081
C21	H40	1.091124
C22	H42	1.090069
C22	H44	1.090333
C22	H43	1.090214
C23	C24	1.390694
C23	C25	1.386311
C24	H45	1.082235
C24	C27	1.385141
C25	C28	1.386584
C25	H46	1.081940
C27	H47	1.081978
C27	C29	1.384833
C28	C29	1.382375
C28	H48	1.081732
C30	H49	1.085190
C30	H51	1.089724
C30	H50	1.088688

Solvation input


CPCM Dielectric	-0.03329733Eh
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	-1581.01150800	Eh
Nuclear Repulsion	3103.99051991	Eh
Electronic Energy	-4685.00202791	Eh
One Electron Energy	-8337.39133133	Eh
Two Electron Energy	3652.38930342	Eh
Potential Energy	-3155.75593799	Eh
Kinetic Energy	1574.74442999	Eh
Virial Ratio	2.00397974
Dispersion correction	-0.025944243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.16458	59.88652	-0.27806
y	4.34169	-3.36228	0.97941
z	1.96033	-1.21822	0.74210
μ [Debye]			3.20234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.011508	Eh
Final Single Point Energy	-1581.03745224
CPCM Dielectric	-0.03329733	Eh
Nuclear Repulsion	3103.99051991	Eh
Dispersion correction	-0.025944243	Eh

Report data

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