indaziflam_CONF104_water

Title:	indaziflam_CONF104_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371582
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_CONF104_water
F	3.640879	-2.942871	0.915672
N	-0.124929	-0.201005	0.051061
N	2.004706	-0.967827	0.330676
N	1.589115	1.113451	-0.729603
N	3.805430	0.300325	-0.510671
N	3.368623	2.302460	-1.520971
C	-1.267059	1.844174	0.961046
C	-1.138463	0.809379	-0.185279
C	-2.334784	1.251946	1.901643
C	-2.498936	0.163209	-0.205687
C	-3.172690	0.410570	0.982427
C	-1.704631	3.194561	0.411987
C	-3.070926	-0.598639	-1.212656
C	-4.444431	-0.111854	1.169398
C	-4.351639	-1.121064	-1.042309
C	-5.020941	-0.869499	0.158057
C	1.187462	0.003543	-0.122166
C	-5.017553	-1.907296	-2.133430
C	3.280201	-0.747310	0.102796
C	2.907113	1.213883	-0.905363
C	4.283071	-1.751108	0.607769
C	5.000035	-1.243313	1.839148
H	-0.309803	1.964697	1.471492
H	-0.907655	1.301125	-1.131261
H	-2.909921	2.026643	2.412806
H	-1.884090	0.631662	2.682038
H	-2.662137	3.127357	-0.109448
H	-0.971017	3.589134	-0.293002
H	-1.818173	3.924044	1.214785
H	-0.378881	-1.001196	0.610655
H	-2.530239	-0.783276	-2.134703
H	-4.989790	0.067744	2.088160
H	-4.292716	-2.290692	-2.850782
H	-5.576628	-2.754042	-1.734770
H	-5.727313	-1.289168	-2.687164
H	5.001688	-1.959459	-0.188254
H	5.701075	-1.992390	2.206819
H	4.294647	-1.003158	2.635539
H	5.567614	-0.345237	1.602823
H	4.355534	2.424263	-1.667024
H	2.735825	3.017702	-1.834565
H	-6.017112	-1.272593	0.300552

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	1.388349
N2	C17	1.339484
N2	H30	1.008931
N2	C8	1.450511
N3	C19	1.314323
N3	C17	1.347781
N4	C20	1.333453
N4	C17	1.327479
N5	C20	1.340650
N5	C19	1.322780
N6	C20	1.333028
N6	H40	1.005068
N6	H41	1.005160
C7	C12	1.521999
C7	C8	1.549645
C7	C9	1.541264
C7	H23	1.091522
C8	C10	1.506267
C8	H24	1.090857
C9	C11	1.501652
C9	H26	1.094026
C9	H25	1.091891
C10	C11	1.388073
C10	C13	1.386208
C11	C14	1.387519
C12	H28	1.091278
C12	H27	1.092350
C12	H29	1.090652
C13	C15	1.393618
C13	H31	1.084714
C14	H32	1.083418
C14	C16	1.388957
C15	C16	1.397186
C15	C18	1.500716
C16	H42	1.084042
C18	H33	1.089484
C18	H35	1.091999
C18	H34	1.090171
C19	C21	1.506106
C21	H36	1.092462
C21	C22	1.512676
C22	H39	1.088364
C22	H38	1.090635
C22	H37	1.089842

Solvation input


CPCM Dielectric	-0.03201767Eh
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	-995.53239695	Eh
Nuclear Repulsion	1771.68462110	Eh
Electronic Energy	-2767.21701805	Eh
One Electron Energy	-4874.31938100	Eh
Two Electron Energy	2107.10236295	Eh
Potential Energy	-1986.75524195	Eh
Kinetic Energy	991.22284500	Eh
Virial Ratio	2.00434771
Dispersion correction	-0.018290050	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.58866	15.30549	-0.28317
y	10.03995	-8.27976	1.76019
z	0.70520	-1.00392	-0.29872
μ [Debye]			4.59474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53239695	Eh
Final Single Point Energy	-995.550687
CPCM Dielectric	-0.03201767	Eh
Nuclear Repulsion	1771.6846211	Eh
Dispersion correction	-0.018290050	Eh

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