Flometoquin_CONF162_gas

Title:	Flometoquin_CONF162_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348844
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_CONF162_gas
F	5.288283	-0.793457	-2.622503
F	7.228588	-0.710331	-1.691855
F	5.940255	-2.408333	-1.371339
O	-2.861397	1.993610	1.873552
O	0.535310	-1.742568	1.552158
O	-1.630211	3.559963	2.649306
O	5.502706	-0.438228	-0.436966
O	-1.649395	3.227315	0.423727
N	-4.137011	-0.586759	-1.094899
C	-2.512883	0.014843	0.589522
C	-2.989722	-0.833790	-0.429188
C	-4.450024	1.418125	0.196845
C	-4.837638	0.471168	-0.804221
C	-3.289708	1.160039	0.865854
C	-1.312555	-0.306848	1.252549
C	-1.065444	-2.290976	-0.143024
C	-2.243846	-1.981583	-0.769460
C	-0.618161	-1.422667	0.882745
C	-6.110243	0.694789	-1.577067
C	-5.279881	2.635963	0.462480
C	-0.274594	-3.511798	-0.501339
C	-6.394866	-0.355750	-2.635995
C	1.727609	-1.393576	1.000999
C	1.855428	-0.493055	-0.049153
C	2.859403	-1.977984	1.559822
C	-2.001066	2.964815	1.533243
C	3.115897	-0.184745	-0.540756
C	4.112401	-1.670378	1.064715
C	4.234368	-0.777191	0.012910
C	-0.690949	4.619111	2.507527
C	5.973233	-1.083062	-1.513157
H	-0.935452	0.306909	2.059979
H	-2.636736	-2.618123	-1.552096
H	-6.947019	0.742083	-0.871509
H	-6.073557	1.687796	-2.037713
H	-4.989270	3.142434	1.379363
H	-5.191647	3.353875	-0.355594
H	-6.336267	2.384046	0.554475
H	-0.806750	-4.111841	-1.236932
H	0.697786	-3.255455	-0.925641
H	-0.088568	-4.137856	0.371709
H	-6.485075	-1.348219	-2.198510
H	-7.327468	-0.123951	-3.150139
H	-5.599144	-0.400033	-3.377291
H	0.987010	-0.018901	-0.486186
H	2.750165	-2.673844	2.380796
H	3.215088	0.529611	-1.346474
H	4.994817	-2.119022	1.500604
H	0.245948	4.265912	2.076744
H	-0.510866	4.990159	3.512128
H	-1.083228	5.424197	1.886504

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	1.335543
F2	C31	1.321657
F3	C31	1.333245
O4	C14	1.376135
O4	C26	1.341350
O5	C23	1.359098
O5	C18	1.371476
O6	C26	1.318079
O6	C30	1.422712
O7	C31	1.339923
O7	C29	1.387792
O8	C26	1.193149
N9	C13	1.301761
N9	C11	1.349247
C10	C15	1.408502
C10	C11	1.409015
C10	C14	1.411131
C11	C17	1.410512
C12	C14	1.364007
C12	C20	1.497449
C12	C13	1.431470
C13	C19	1.505596
C15	H32	1.082057
C15	C18	1.365280
C16	C21	1.498079
C16	C18	1.416413
C16	C17	1.369955
C17	H33	1.082619
C19	H34	1.095556
C19	C22	1.518542
C19	H35	1.095264
C20	H37	1.091983
C20	H38	1.089898
C20	H36	1.087034
C21	H41	1.090306
C21	H39	1.088273
C21	H40	1.091452
C22	H43	1.089872
C22	H42	1.088359
C22	H44	1.088418
C23	C25	1.390961
C23	C24	1.389279
C24	H45	1.081651
C24	C27	1.387628
C25	C28	1.381939
C25	H46	1.081736
C27	H47	1.081353
C27	C29	1.381490
C28	H48	1.081637
C28	C29	1.385263
C30	H50	1.085969
C30	H49	1.090000
C30	H51	1.089824

Total SCF energy

	Value	Units
Total Energy	-1581.00273708	Eh
Nuclear Repulsion	3051.63008372	Eh
Electronic Energy	-4632.63282079	Eh
One Electron Energy	-8232.03492055	Eh
Two Electron Energy	3599.40209975	Eh
Potential Energy	-3155.84857163	Eh
Kinetic Energy	1574.84583455	Eh
Virial Ratio	2.00390953
Dispersion correction	-0.024867730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.86507	55.96898	-0.89609
y	10.19977	-9.46088	0.73890
z	3.37427	-2.59328	0.78099
μ [Debye]			3.55751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00273708	Eh
Final Single Point Energy	-1581.02760481
Nuclear Repulsion	3051.63008372	Eh
Dispersion correction	-0.024867730	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License