Flometoquin_CONF9_gas

Title:	Flometoquin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348795
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_CONF9_gas
F	4.800590	1.539063	-0.819315
F	5.613898	0.590349	0.921476
F	6.797247	0.727192	-0.874729
O	-1.787165	1.993541	0.835615
O	0.300026	-2.658826	0.792934
O	0.060176	3.055114	0.652453
O	5.152138	-0.656169	-0.862927
O	-0.701271	1.934987	-1.143976
N	-4.649322	-0.673880	-0.510786
C	-2.415132	-0.254167	0.308161
C	-3.420104	-1.115874	-0.175570
C	-3.986764	1.572579	0.047639
C	-4.929929	0.594812	-0.397182
C	-2.743692	1.115542	0.379499
C	-1.161891	-0.782593	0.666290
C	-1.890248	-3.000348	-0.030973
C	-3.125963	-2.487868	-0.325659
C	-0.909628	-2.110699	0.470838
C	-6.341554	0.991941	-0.728420
C	-4.349919	3.025622	0.110626
C	-1.565023	-4.450334	-0.218746
C	-7.236797	0.937815	0.509546
C	1.456372	-2.088296	0.362508
C	1.543943	-1.281957	-0.767649
C	2.599739	-2.396707	1.089502
C	-0.789225	2.297406	-0.009888
C	2.777492	-0.787973	-1.161611
C	3.829478	-1.905693	0.690093
C	3.910388	-1.100973	-0.432699
C	1.237511	3.436409	-0.052089
C	5.576424	0.529818	-0.410272
H	-0.394512	-0.152129	1.096166
H	-3.912076	-3.128656	-0.704262
H	-6.377255	1.988225	-1.173022
H	-6.718134	0.294207	-1.476207
H	-4.471272	3.442176	-0.891193
H	-5.291524	3.177705	0.637875
H	-3.594299	3.615582	0.622637
H	-0.735248	-4.588595	-0.913157
H	-1.275999	-4.923504	0.720159
H	-2.424477	-4.988311	-0.614317
H	-6.896779	1.620080	1.289854
H	-8.263564	1.205592	0.260445
H	-7.242857	-0.067105	0.930146
H	0.665671	-1.028588	-1.345764
H	2.520494	-3.027667	1.964440
H	2.850033	-0.175966	-2.050582
H	4.721928	-2.156061	1.247348
H	1.001896	3.997320	-0.956078
H	1.840490	2.568046	-0.318942
H	1.797883	4.067250	0.631384

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	1.337090
F2	C31	1.333650
F3	C31	1.321017
O4	C14	1.376179
O4	C26	1.342793
O5	C18	1.366547
O5	C23	1.359377
O6	C30	1.424038
O6	C26	1.316928
O7	C29	1.387404
O7	C31	1.338462
O8	C26	1.193834
N9	C13	1.304310
N9	C11	1.348594
C10	C11	1.409434
C10	C15	1.406451
C10	C14	1.410370
C11	C17	1.411174
C12	C13	1.429494
C12	C14	1.365372
C12	C20	1.499061
C13	C19	1.503368
C15	C18	1.365908
C15	H32	1.082196
C16	C18	1.415947
C16	C17	1.369842
C16	C21	1.497828
C17	H33	1.082554
C19	H34	1.091571
C19	C22	1.528708
C19	H35	1.089876
C20	H36	1.091735
C20	H37	1.089835
C20	H38	1.086816
C21	H41	1.088373
C21	H40	1.090398
C21	H39	1.090802
C22	H42	1.090861
C22	H43	1.089957
C22	H44	1.089406
C23	C25	1.389578
C23	C24	1.391081
C24	C27	1.385954
C24	H45	1.081561
C25	C28	1.383069
C25	H46	1.081622
C27	H47	1.081704
C27	C29	1.383017
C28	H48	1.081519
C28	C29	1.383757
C30	H51	1.085869
C30	H50	1.090343
C30	H49	1.089648

Total SCF energy

	Value	Units
Total Energy	-1581.00198957	Eh
Nuclear Repulsion	3130.90081455	Eh
Electronic Energy	-4711.90280411	Eh
One Electron Energy	-8390.40816807	Eh
Two Electron Energy	3678.50536396	Eh
Potential Energy	-3155.85280204	Eh
Kinetic Energy	1574.85081247	Eh
Virial Ratio	2.00390588
Dispersion correction	-0.026150229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.67568	55.27192	-0.40376
y	-0.74420	1.10824	0.36403
z	0.45463	-0.18437	0.27026
μ [Debye]			1.54316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00198957	Eh
Final Single Point Energy	-1581.02813979
Nuclear Repulsion	3130.90081455	Eh
Dispersion correction	-0.026150229	Eh

Report data

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