indaziflam_CONF111_water

Title:	indaziflam_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371578
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20FN5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
indaziflam_CONF111_water
F	4.595958	0.303824	-2.220355
N	-0.212222	-0.449783	0.662781
N	1.716558	0.301744	-0.343383
N	1.731466	-1.521965	1.169795
N	3.737857	-0.820742	0.116849
N	3.719805	-2.553783	1.606338
C	-1.198538	1.850837	0.959988
C	-1.041835	0.584643	0.078179
C	-2.497949	1.621559	1.757836
C	-2.455374	0.083895	-0.055876
C	-3.278431	0.674111	0.892995
C	-1.296769	3.094874	0.088316
C	-2.942814	-0.859441	-0.945873
C	-4.620798	0.327370	0.943913
C	-4.288301	-1.219794	-0.904344
C	-5.112035	-0.613084	0.046770
C	1.111591	-0.550877	0.499386
C	-4.845853	-2.217768	-1.876644
C	3.013353	0.098224	-0.486565
C	3.038817	-1.613270	0.949348
C	3.729201	1.042130	-1.417562
C	4.512885	2.087575	-0.661379
H	-0.337676	1.953069	1.623352
H	-0.612403	0.841019	-0.890271
H	-3.029462	2.554847	1.955282
H	-2.296538	1.165890	2.731581
H	-2.137139	3.035374	-0.607093
H	-0.388753	3.234267	-0.500830
H	-1.437021	3.989002	0.696924
H	-0.630775	-1.064888	1.344133
H	-2.283578	-1.318866	-1.674623
H	-5.283697	0.777492	1.673161
H	-4.084602	-2.925946	-2.202940
H	-5.668975	-2.784523	-1.442038
H	-5.231778	-1.724826	-2.771429
H	2.997131	1.517005	-2.071971
H	5.268751	1.633381	-0.020699
H	3.843322	2.673993	-0.032414
H	5.004211	2.773043	-1.352002
H	4.697386	-2.692590	1.419180
H	3.237547	-3.209782	2.195750
H	-6.160394	-0.885630	0.085519

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	C21	1.393140
N2	H30	1.008851
N2	C17	1.337684
N2	C8	1.449156
N3	C19	1.320454
N3	C17	1.342836
N4	C20	1.328947
N4	C17	1.332931
N5	C20	1.345293
N5	C19	1.316629
N6	C20	1.334146
N6	H40	1.004968
N6	H41	1.005144
C7	C9	1.541946
C7	C12	1.522199
C7	C8	1.550932
C7	H23	1.091598
C8	C10	1.505594
C8	H24	1.089971
C9	H26	1.093792
C9	H25	1.092024
C9	C11	1.501586
C10	C13	1.385487
C10	C11	1.387852
C11	C14	1.387361
C12	H29	1.090660
C12	H27	1.092408
C12	H28	1.091337
C13	C15	1.393526
C13	H31	1.084776
C14	H32	1.083442
C14	C16	1.389472
C15	C16	1.396872
C15	C18	1.500728
C16	H42	1.083900
C18	H33	1.089719
C18	H35	1.092049
C18	H34	1.089781
C19	C21	1.506702
C21	C22	1.509612
C21	H36	1.090726
C22	H38	1.089861
C22	H37	1.089998
C22	H39	1.090059

Solvation input


CPCM Dielectric	-0.03125143Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.53124103	Eh
Nuclear Repulsion	1772.55693180	Eh
Electronic Energy	-2768.08817283	Eh
One Electron Energy	-4875.87349581	Eh
Two Electron Energy	2107.78532298	Eh
Potential Energy	-1986.76296974	Eh
Kinetic Energy	991.23172871	Eh
Virial Ratio	2.00433755
Dispersion correction	-0.018299371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.08264	16.94604	-1.13660
y	8.79208	-8.86731	-0.07524
z	2.14107	-0.84583	1.29524
μ [Debye]			4.38426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53124103	Eh
Final Single Point Energy	-995.5495404
CPCM Dielectric	-0.03125143	Eh
Nuclear Repulsion	1772.5569318	Eh
Dispersion correction	-0.018299371	Eh

Report data

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