Flometoquin_CONF307_water

Title:	Flometoquin_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348768
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_CONF307_water
F	6.312095	-2.983239	0.352327
F	7.425515	-1.840762	1.794929
F	5.432488	-2.516822	2.247332
O	-2.542668	2.734305	-0.291333
O	0.921426	-0.625802	-1.786565
O	-2.320393	4.462181	-1.528188
O	5.786478	-0.864111	0.799208
O	-3.722648	2.838492	-2.210298
N	-4.000427	-1.024225	0.636089
C	-2.251397	0.370982	-0.281421
C	-2.779941	-0.887619	0.072321
C	-4.291695	1.365958	0.585848
C	-4.724279	0.036367	0.882701
C	-3.063461	1.488487	0.000828
C	-0.979016	0.447342	-0.884833
C	-0.779269	-1.982302	-0.771916
C	-2.017260	-2.045806	-0.186428
C	-0.281498	-0.702133	-1.121150
C	-6.052494	-0.198343	1.541980
C	-5.164473	2.545777	0.882389
C	0.013295	-3.216823	-1.064588
C	-5.936038	-0.177343	3.065275
C	2.087411	-0.707839	-1.080375
C	3.229840	-0.994257	-1.819612
C	2.170502	-0.491604	0.288563
C	-2.937505	3.311069	-1.434676
C	4.459715	-1.064183	-1.190645
C	3.405887	-0.565455	0.918401
C	4.535407	-0.851116	0.175721
C	-2.615088	5.258859	-2.682865
C	6.220070	-2.035803	1.285558
H	-0.552660	1.400368	-1.170847
H	-2.438460	-3.006437	0.083297
H	-6.782989	0.543081	1.216056
H	-6.426282	-1.171984	1.224287
H	-5.595822	2.477468	1.880117
H	-4.624129	3.488611	0.834110
H	-5.994881	2.604245	0.176215
H	0.274959	-3.285234	-2.121373
H	0.946905	-3.244313	-0.499596
H	-0.555856	-4.106642	-0.802205
H	-5.251716	-0.950247	3.415447
H	-5.570175	0.782269	3.432468
H	-6.907375	-0.359328	3.525195
H	3.155591	-1.159966	-2.886442
H	1.292704	-0.255633	0.875403
H	5.350391	-1.272531	-1.768228
H	3.476043	-0.378736	1.981742
H	-3.670528	5.524545	-2.717185
H	-2.331754	4.742292	-3.598691
H	-2.019101	6.159692	-2.577129

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	1.333051
F2	C31	1.323101
F3	C31	1.332919
O4	C14	1.381538
O4	C26	1.340069
O5	C23	1.365634
O5	C18	1.376819
O6	C30	1.433464
O6	C26	1.309439
O7	C29	1.397885
O7	C31	1.340672
O8	C26	1.200570
N9	C11	1.351326
N9	C13	1.307530
C10	C11	1.410166
C10	C14	1.409940
C10	C15	1.410280
C11	C17	1.410684
C12	C20	1.497214
C12	C14	1.365950
C12	C13	1.429357
C13	C19	1.501297
C15	H32	1.082517
C15	C18	1.365163
C16	C21	1.495947
C16	C17	1.370931
C16	C18	1.417241
C17	H33	1.083039
C19	H35	1.090240
C19	C22	1.527884
C19	H34	1.090669
C20	H37	1.087768
C20	H38	1.091640
C20	H36	1.089123
C21	H40	1.091604
C21	H39	1.090845
C21	H41	1.088373
C22	H43	1.090661
C22	H42	1.090091
C22	H44	1.090019
C23	C24	1.390558
C23	C25	1.388399
C24	C27	1.383142
C24	H45	1.082173
C25	C28	1.388642
C25	H46	1.081939
C27	C29	1.384949
C27	H47	1.081811
C28	C29	1.381662
C28	H48	1.081887
C30	H51	1.085302
C30	H50	1.088971
C30	H49	1.088908

Solvation input


CPCM Dielectric	-0.03376478Eh
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	-1581.01210307	Eh
Nuclear Repulsion	3014.44567394	Eh
Electronic Energy	-4595.45777700	Eh
One Electron Energy	-8158.44493595	Eh
Two Electron Energy	3562.98715895	Eh
Potential Energy	-3155.76447179	Eh
Kinetic Energy	1574.75236872	Eh
Virial Ratio	2.00397506
Dispersion correction	-0.024812801	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.05245	59.13397	-0.91849
y	15.72531	-14.10559	1.61972
z	-2.88787	2.76419	-0.12368
μ [Debye]			4.74330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01210307	Eh
Final Single Point Energy	-1581.03691587
CPCM Dielectric	-0.03376478	Eh
Nuclear Repulsion	3014.44567394	Eh
Dispersion correction	-0.024812801	Eh

Report data

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