Flometoquin_CONF337_water

Title:	Flometoquin_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348763
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_CONF337_water
F	7.144584	-0.243981	-1.623643
F	5.384690	0.947239	-1.282176
F	6.310878	-0.074227	0.355173
O	-2.586308	2.107025	1.463132
O	0.481368	-1.927421	1.381241
O	-1.182380	3.665640	1.876933
O	5.299479	-1.279277	-1.221874
O	-1.306235	2.873858	-0.226534
N	-4.338710	-0.733946	-0.983608
C	-2.510791	-0.056988	0.447152
C	-3.150824	-0.991889	-0.392087
C	-4.376416	1.446252	0.041689
C	-4.931350	0.412741	-0.777204
C	-3.172837	1.176215	0.626295
C	-1.273931	-0.387390	1.037020
C	-1.325355	-2.565016	-0.063907
C	-2.533178	-2.238935	-0.624822
C	-0.711945	-1.603191	0.774751
C	-6.273473	0.601511	-1.422190
C	-5.085875	2.752695	0.215527
C	-0.673235	-3.889042	-0.309676
C	-7.404858	0.141213	-0.504267
C	1.639687	-1.743941	0.682730
C	1.700852	-1.089072	-0.540671
C	2.793918	-2.253724	1.267640
C	-1.645286	2.895511	0.925031
C	2.927645	-0.927156	-1.168507
C	4.015710	-2.087627	0.641146
C	4.071234	-1.418456	-0.570372
C	-0.145031	4.584496	1.513814
C	6.013601	-0.178528	-0.940660
H	-0.762975	0.297245	1.702068
H	-3.040259	-2.948980	-1.266476
H	-6.426619	1.644602	-1.700992
H	-6.299228	0.019862	-2.343851
H	-6.105452	2.602470	0.571203
H	-4.587531	3.407760	0.925551
H	-5.153338	3.287427	-0.733307
H	-0.435837	-4.401463	0.623220
H	-1.328316	-4.535713	-0.890346
H	0.260532	-3.781584	-0.865153
H	-7.304884	-0.916453	-0.260481
H	-7.421531	0.699374	0.432517
H	-8.370860	0.281376	-0.989386
H	0.813642	-0.693457	-1.016252
H	2.735712	-2.775285	2.214020
H	2.976310	-0.426755	-2.126401
H	4.912307	-2.491192	1.092473
H	-0.490596	5.289851	0.760137
H	0.736193	4.056932	1.152785
H	0.103106	5.121358	2.423826

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	1.322827
F2	C31	1.333984
F3	C31	1.333580
O4	C14	1.382288
O4	C26	1.340442
O5	C23	1.365022
O5	C18	1.377298
O6	C30	1.432566
O6	C26	1.309007
O7	C29	1.397287
O7	C31	1.341902
O8	C26	1.200636
N9	C13	1.307179
N9	C11	1.351852
C10	C15	1.409586
C10	C11	1.409966
C10	C14	1.411094
C11	C17	1.410949
C12	C13	1.430623
C12	C20	1.496778
C12	C14	1.365023
C13	C19	1.500978
C15	H32	1.082631
C15	C18	1.364839
C16	C17	1.371055
C16	C21	1.496231
C16	C18	1.415884
C17	H33	1.083058
C19	H34	1.090515
C19	C22	1.527903
C19	H35	1.090155
C20	H38	1.091227
C20	H37	1.087010
C20	H36	1.090234
C21	H41	1.091798
C21	H39	1.090517
C21	H40	1.088344
C22	H42	1.089993
C22	H44	1.090021
C22	H43	1.090590
C23	C24	1.388994
C23	C25	1.390772
C24	H45	1.081587
C24	C27	1.387594
C25	H46	1.082150
C25	C28	1.383061
C27	H47	1.081818
C27	C29	1.380919
C28	C29	1.385153
C28	H48	1.081872
C30	H51	1.085318
C30	H50	1.088679
C30	H49	1.088563

Solvation input


CPCM Dielectric	-0.03342032Eh
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	-1581.01203533	Eh
Nuclear Repulsion	3059.71769471	Eh
Electronic Energy	-4640.72973004	Eh
One Electron Energy	-8249.09729327	Eh
Two Electron Energy	3608.36756323	Eh
Potential Energy	-3155.77258756	Eh
Kinetic Energy	1574.76055223	Eh
Virial Ratio	2.00396980
Dispersion correction	-0.025082196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.79274	58.78818	-1.00456
y	2.87655	-1.97516	0.90139
z	2.12439	-1.34773	0.77667
μ [Debye]			3.95809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01203533	Eh
Final Single Point Energy	-1581.03711753
CPCM Dielectric	-0.03342032	Eh
Nuclear Repulsion	3059.71769471	Eh
Dispersion correction	-0.025082196	Eh

Report data

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