Novaluron_CONF24_gas

Title:	Novaluron_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343532
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H9ClF8N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Novaluron_CONF24_gas
Cl	2.138353	-2.089803	0.510789
F	3.792686	1.623345	-1.740936
F	3.783581	-0.527750	-1.700319
F	5.873938	1.766768	-0.070414
F	-6.330387	0.510898	-2.164928
F	-6.680823	-0.930809	2.255476
F	7.522868	-1.445163	-0.721754
F	6.933374	-1.952285	1.287343
F	7.892555	-0.069216	0.878549
O	3.368322	0.587766	0.191860
O	5.785347	-0.460595	0.259870
O	-2.845841	2.667630	-0.049035
O	-4.321080	-1.183907	0.327788
N	-2.185583	0.483211	0.163003
N	-4.433952	1.080028	0.092492
C	1.994569	0.578768	0.126141
C	-0.794386	0.587372	0.142602
C	4.068967	0.558835	-0.958293
C	1.296153	-0.610738	0.283275
C	1.291875	1.760277	-0.014706
C	-0.085985	-0.604253	0.292227
C	-0.091448	1.781599	-0.007331
C	5.566274	0.572090	-0.636631
C	-6.457489	-0.201844	0.050897
C	-3.083159	1.490322	0.062519
C	-4.966739	-0.172523	0.173497
C	-7.089517	0.118083	-1.141074
C	-7.260482	-0.628455	1.098604
C	-8.456872	0.034501	-1.303615
C	-8.632934	-0.718019	0.985011
C	-9.220665	-0.385535	-0.225827
C	7.025062	-0.966174	0.419391
H	1.835066	2.690453	-0.108773
H	-0.611753	-1.542438	0.417769
H	-0.606238	2.720923	-0.113952
H	6.147591	0.464257	-1.558815
H	-2.574595	-0.447661	0.272597
H	-5.067943	1.860040	0.003717
H	-8.907519	0.288880	-2.252512
H	-9.224276	-1.044053	1.828917
H	-10.294261	-0.455047	-0.331267

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.717177
F2	C18	1.349831
F3	C18	1.346371
F4	C23	1.357392
F5	C27	1.333739
F6	C28	1.328825
F7	C32	1.333961
F8	C32	1.316876
F9	C32	1.329625
O10	C18	1.347068
O10	C16	1.375354
O11	C32	1.348314
O11	C23	1.384971
O12	C25	1.206158
O13	C26	1.209785
N14	C17	1.395240
N14	C25	1.352779
N14	H37	1.014822
N15	H38	1.009081
N15	C25	1.412049
N15	C26	1.363564
C16	C20	1.381876
C16	C19	1.388309
C17	C22	1.393836
C17	C21	1.394342
C18	C23	1.531526
C19	C21	1.382182
C20	C22	1.383507
C20	H33	1.081264
C21	H34	1.082767
C22	H35	1.076432
C23	H36	1.095436
C24	C26	1.496070
C24	C28	1.387258
C24	C27	1.386581
C27	C29	1.379516
C28	C30	1.380054
C29	H39	1.080832
C29	C31	1.386159
C30	H40	1.080815
C30	C31	1.386399
C31	H41	1.080999

Total SCF energy

	Value	Units
Total Energy	-2322.89428782	Eh
Nuclear Repulsion	3393.57062751	Eh
Electronic Energy	-5716.46491533	Eh
One Electron Energy	-9954.74298644	Eh
Two Electron Energy	4238.27807111	Eh
Potential Energy	-4638.64124222	Eh
Kinetic Energy	2315.74695441	Eh
Virial Ratio	2.00308641
Dispersion correction	-0.019065095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.48353	48.68483	-2.79869
y	8.03987	-7.94728	0.09259
z	-0.57684	0.13713	-0.43971
μ [Debye]			7.20482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2322.89428782	Eh
Final Single Point Energy	-2322.91335291
Nuclear Repulsion	3393.57062751	Eh
Dispersion correction	-0.019065095	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License