Flometoquin_CONF358_gas

Title:	Flometoquin_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348813
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_CONF358_gas
F	6.517836	-2.301761	-0.692666
F	5.528730	-1.488255	-2.412381
F	7.376830	-0.620129	-1.722475
O	-2.860018	2.040863	1.854806
O	0.634530	-1.561927	1.443541
O	-2.007359	3.846375	2.615262
O	5.605998	-0.277065	-0.548735
O	-2.316516	3.674908	0.393688
N	-4.119074	-0.544338	-1.114077
C	-2.472880	0.109897	0.529089
C	-2.945567	-0.750552	-0.482021
C	-4.495381	1.414468	0.229935
C	-4.861830	0.472902	-0.783037
C	-3.295471	1.210608	0.848409
C	-1.242501	-0.168769	1.156260
C	-0.971177	-2.149232	-0.240450
C	-2.168463	-1.870274	-0.845486
C	-0.526741	-1.267629	0.775897
C	-6.163611	0.647549	-1.520282
C	-5.384101	2.572033	0.567713
C	-0.162252	-3.354929	-0.609756
C	-6.410902	-0.379349	-2.611189
C	1.827940	-1.221577	0.894184
C	1.960248	-0.478441	-0.272186
C	2.960991	-1.651484	1.577866
C	-2.382050	3.243996	1.504526
C	3.226188	-0.185656	-0.758781
C	4.219867	-1.348898	1.094738
C	4.346258	-0.622590	-0.078637
C	-1.468818	5.154577	2.464358
C	6.238227	-1.163305	-1.330670
H	-0.867027	0.462265	1.950705
H	-2.557760	-2.516687	-1.621840
H	-6.985436	0.616573	-0.796467
H	-6.197179	1.657049	-1.943326
H	-6.435085	2.289989	0.534191
H	-5.192541	2.959004	1.566642
H	-5.243586	3.392477	-0.138754
H	-0.687304	-3.956951	-1.348869
H	0.806191	-3.083112	-1.033312
H	0.033375	-3.984791	0.258586
H	-7.367856	-0.184959	-3.095211
H	-5.632528	-0.349023	-3.371356
H	-6.431999	-1.390468	-2.209351
H	1.090602	-0.121131	-0.807351
H	2.848023	-2.220814	2.490717
H	3.332483	0.397145	-1.663741
H	5.098530	-1.670313	1.636963
H	-1.220203	5.488301	3.467487
H	-2.194169	5.837890	2.022800
H	-0.569221	5.149454	1.849078

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	1.334658
F2	C31	1.333821
F3	C31	1.320972
O4	C14	1.375419
O4	C26	1.341148
O5	C18	1.371463
O5	C23	1.357151
O6	C26	1.317949
O6	C30	1.422741
O7	C31	1.340357
O7	C29	1.388281
O8	C26	1.193290
N9	C11	1.348754
N9	C13	1.302325
C10	C15	1.408840
C10	C14	1.410739
C10	C11	1.409308
C11	C17	1.410594
C12	C14	1.365230
C12	C20	1.497957
C12	C13	1.430714
C13	C19	1.506209
C15	C18	1.365460
C15	H32	1.081817
C16	C18	1.416936
C16	C21	1.498149
C16	C17	1.370175
C17	H33	1.082648
C19	C22	1.518470
C19	H34	1.095566
C19	H35	1.095072
C20	H38	1.091773
C20	H36	1.088687
C20	H37	1.088256
C21	H41	1.090419
C21	H40	1.091406
C21	H39	1.088301
C22	H42	1.089874
C22	H44	1.088247
C22	H43	1.088412
C23	C24	1.389308
C23	C25	1.391419
C24	H45	1.081830
C24	C27	1.387480
C25	C28	1.381933
C25	H46	1.081756
C27	H47	1.081623
C27	C29	1.381327
C28	H48	1.081371
C28	C29	1.385751
C30	H50	1.089965
C30	H51	1.089895
C30	H49	1.086024

Total SCF energy

	Value	Units
Total Energy	-1581.00305115	Eh
Nuclear Repulsion	3026.56188376	Eh
Electronic Energy	-4607.56493491	Eh
One Electron Energy	-8181.90050367	Eh
Two Electron Energy	3574.33556876	Eh
Potential Energy	-3155.84218667	Eh
Kinetic Energy	1574.83913552	Eh
Virial Ratio	2.00391400
Dispersion correction	-0.024604907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.00201	58.98586	-1.01615
y	11.70618	-10.88862	0.81755
z	2.14758	-1.37551	0.77208
μ [Debye]			3.85236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00305115	Eh
Final Single Point Energy	-1581.02765605
Nuclear Repulsion	3026.56188376	Eh
Dispersion correction	-0.024604907	Eh

Report data

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