Flometoquin_CONF344_water

Title:	Flometoquin_CONF344_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348759
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_CONF344_water
F	6.266061	-2.468671	-1.108989
F	5.369765	-1.282428	-2.649970
F	7.324560	-0.772050	-1.908771
O	-3.033486	2.019464	1.799631
O	0.654104	-1.431434	1.486663
O	-2.040136	3.718151	2.630743
O	5.638600	-0.386785	-0.628833
O	-1.856719	3.354983	0.415691
N	-4.029804	-0.572141	-1.268057
C	-2.488015	0.113455	0.464482
C	-2.880509	-0.749276	-0.579157
C	-4.533112	1.365453	0.070984
C	-4.821492	0.422965	-0.964836
C	-3.365422	1.179973	0.753469
C	-1.273730	-0.122383	1.140754
C	-0.869032	-2.079906	-0.259943
C	-2.048921	-1.838109	-0.914840
C	-0.499181	-1.185991	0.775694
C	-6.099402	0.528561	-1.745275
C	-5.465324	2.502191	0.355128
C	-0.010815	-3.256217	-0.605645
C	-7.242195	-0.226962	-1.068505
C	1.858995	-1.149660	0.907992
C	1.996057	-0.341215	-0.212970
C	2.978222	-1.704028	1.518669
C	-2.261711	3.076733	1.511193
C	3.259716	-0.105521	-0.735059
C	4.238141	-1.461040	1.000942
C	4.365010	-0.669669	-0.128151
C	-1.217753	4.888776	2.556407
C	6.130386	-1.220017	-1.557052
H	-0.949014	0.516250	1.952457
H	-2.370339	-2.500991	-1.708700
H	-6.381219	1.572852	-1.885512
H	-5.931023	0.109624	-2.737669
H	-5.478699	3.209222	-0.475869
H	-6.487286	2.150268	0.492628
H	-5.192410	3.054769	1.250643
H	0.237895	-3.847023	0.276462
H	-0.523818	-3.906740	-1.311294
H	0.931043	-2.951323	-1.065278
H	-7.005964	-1.286516	-0.969654
H	-7.454578	0.161176	-0.071911
H	-8.155280	-0.142578	-1.657692
H	1.136780	0.111846	-0.689412
H	2.863714	-2.325018	2.397380
H	3.370825	0.530924	-1.602692
H	5.110427	-1.882466	1.482529
H	-1.657129	5.636799	1.899626
H	-0.213914	4.639988	2.217678
H	-1.171077	5.278882	3.568071

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	1.333531
F2	C31	1.333008
F3	C31	1.323039
O4	C14	1.381804
O4	C26	1.340392
O5	C18	1.376875
O5	C23	1.366023
O6	C30	1.432551
O6	C26	1.309162
O7	C31	1.340791
O7	C29	1.397404
O8	C26	1.200652
N9	C13	1.307268
N9	C11	1.351606
C10	C15	1.409770
C10	C11	1.409801
C10	C14	1.410963
C11	C17	1.410595
C12	C14	1.365170
C12	C20	1.497308
C12	C13	1.429815
C13	C19	1.501096
C15	C18	1.365451
C15	H32	1.082661
C16	C21	1.496581
C16	C18	1.417187
C16	C17	1.370946
C17	H33	1.083022
C19	H34	1.090702
C19	H35	1.090278
C19	C22	1.528008
C20	H37	1.089570
C20	H36	1.091159
C20	H38	1.087093
C21	H39	1.090422
C21	H41	1.091476
C21	H40	1.088252
C22	H44	1.089948
C22	H42	1.090060
C22	H43	1.090393
C23	C24	1.388857
C23	C25	1.390295
C24	C27	1.387430
C24	H45	1.081951
C25	C28	1.383647
C25	H46	1.082069
C27	C29	1.381403
C27	H47	1.081755
C28	H48	1.081854
C28	C29	1.384635
C30	H51	1.085277
C30	H50	1.088267
C30	H49	1.088095

Solvation input


CPCM Dielectric	-0.03351418Eh
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	-1581.01201953	Eh
Nuclear Repulsion	3037.49072960	Eh
Electronic Energy	-4618.50274913	Eh
One Electron Energy	-8204.60648886	Eh
Two Electron Energy	3586.10373973	Eh
Potential Energy	-3155.77321689	Eh
Kinetic Energy	1574.76119735	Eh
Virial Ratio	2.00396938
Dispersion correction	-0.025045908	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.28995	59.08132	-1.20864
y	11.69283	-10.57683	1.11600
z	6.80448	-5.66484	1.13964
μ [Debye]			5.08680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01201953	Eh
Final Single Point Energy	-1581.03706544
CPCM Dielectric	-0.03351418	Eh
Nuclear Repulsion	3037.4907296	Eh
Dispersion correction	-0.025045908	Eh

Report data

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