Flometoquin_CONF305_water

Title:	Flometoquin_CONF305_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348769
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_CONF305_water
F	6.298312	-2.350952	-1.007091
F	5.546160	-1.142593	-2.607927
F	7.390444	-0.603754	-1.635972
O	-2.864148	2.042665	1.871012
O	0.580608	-1.645164	1.395557
O	-1.696583	3.670026	2.611910
O	5.562084	-0.297954	-0.546334
O	-1.633109	3.230983	0.403544
N	-4.222093	-0.551331	-1.054276
C	-2.515719	0.085284	0.538743
C	-3.028576	-0.772304	-0.455317
C	-4.512430	1.440612	0.267090
C	-4.934802	0.487888	-0.716711
C	-3.310784	1.205593	0.866549
C	-1.277048	-0.212253	1.141149
C	-1.068179	-2.199279	-0.259013
C	-2.278484	-1.905061	-0.833733
C	-0.589620	-1.323894	0.744858
C	-6.259783	0.698166	-1.391663
C	-5.371684	2.620557	0.594447
C	-0.283611	-3.410966	-0.652793
C	-6.652988	-0.356340	-2.408499
C	1.779058	-1.298145	0.843712
C	1.906690	-0.502151	-0.287200
C	2.909226	-1.777837	1.498047
C	-2.014856	3.018336	1.521579
C	3.172770	-0.190848	-0.765497
C	4.168681	-1.461144	1.023318
C	4.288728	-0.671997	-0.108648
C	-0.772110	4.756693	2.468452
C	6.177017	-1.092833	-1.433016
H	-0.868292	0.410768	1.926581
H	-2.685841	-2.556536	-1.597012
H	-7.031739	0.766667	-0.618408
H	-6.252614	1.684673	-1.866438
H	-6.354885	2.301848	0.943959
H	-4.942499	3.255339	1.365236
H	-5.535230	3.238889	-0.289498
H	-0.836921	-4.006124	-1.376669
H	0.672408	-3.143602	-1.106980
H	-0.065153	-4.045906	0.206738
H	-6.728974	-1.346634	-1.960820
H	-7.627234	-0.110766	-2.830904
H	-5.942747	-0.415794	-3.232325
H	1.039238	-0.111428	-0.802440
H	2.802278	-2.393112	2.381853
H	3.274420	0.441281	-1.637630
H	5.047072	-1.818406	1.544158
H	-0.645267	5.166740	3.465432
H	-1.168860	5.526443	1.808214
H	0.188974	4.405677	2.095617

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	1.333787
F2	C31	1.334493
F3	C31	1.323931
O4	C26	1.339901
O4	C14	1.381709
O5	C23	1.364272
O5	C18	1.376974
O6	C26	1.309511
O6	C30	1.433902
O7	C31	1.340216
O7	C29	1.397467
O8	C26	1.200397
N9	C13	1.304561
N9	C11	1.353538
C10	C15	1.409158
C10	C11	1.409480
C10	C14	1.412330
C11	C17	1.410310
C12	C14	1.363282
C12	C20	1.495911
C12	C13	1.433159
C13	C19	1.501783
C15	H32	1.082654
C15	C18	1.365778
C16	C21	1.496260
C16	C18	1.415300
C16	C17	1.371753
C17	H33	1.083030
C19	H34	1.094775
C19	C22	1.516756
C19	H35	1.094833
C20	H36	1.091063
C20	H38	1.091073
C20	H37	1.086860
C21	H41	1.090718
C21	H39	1.088284
C21	H40	1.091669
C22	H43	1.089903
C22	H42	1.089437
C22	H44	1.089342
C23	C25	1.391236
C23	C24	1.388833
C24	H45	1.081947
C24	C27	1.388753
C25	C28	1.382711
C25	H46	1.082180
C27	H47	1.081913
C27	C29	1.381419
C28	H48	1.081888
C28	C29	1.385103
C30	H49	1.085448
C30	H51	1.088991
C30	H50	1.088963

Solvation input


CPCM Dielectric	-0.03366400Eh
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	-1581.01229719	Eh
Nuclear Repulsion	3036.12086360	Eh
Electronic Energy	-4617.13316079	Eh
One Electron Energy	-8202.00380034	Eh
Two Electron Energy	3584.87063954	Eh
Potential Energy	-3155.75111105	Eh
Kinetic Energy	1574.73881386	Eh
Virial Ratio	2.00398382
Dispersion correction	-0.024625238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.38422	58.17296	-1.21127
y	10.72174	-9.56122	1.16051
z	3.38614	-2.28441	1.10173
μ [Debye]			5.10121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01229719	Eh
Final Single Point Energy	-1581.03692243
CPCM Dielectric	-0.033664	Eh
Nuclear Repulsion	3036.1208636	Eh
Dispersion correction	-0.024625238	Eh

Report data

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