indaziflam_CONF40_water

Title:	indaziflam_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371562
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_CONF40_water
F	3.920683	-0.086808	-2.777052
N	-0.087604	-0.114038	1.281143
N	1.546442	0.287273	-0.292888
N	1.763306	-1.437733	1.314425
N	3.487121	-1.050782	-0.270851
N	3.646678	-2.724567	1.277128
C	-1.562512	1.824887	1.796563
C	-1.022649	0.838792	0.742417
C	-2.942609	2.231922	1.255175
C	-2.276798	0.224377	0.173865
C	-3.373175	1.025561	0.468528
C	-0.622666	2.980629	2.076422
C	-2.412203	-0.937931	-0.564042
C	-4.630961	0.654530	0.022327
C	-3.674074	-1.325546	-1.017283
C	-4.770878	-0.517624	-0.713810
C	1.101336	-0.428375	0.750969
C	-3.850855	-2.600462	-1.789080
C	2.734665	-0.076366	-0.737356
C	2.943820	-1.713005	0.766941
C	3.284174	0.752391	-1.867659
C	4.262726	1.788870	-1.364195
H	-1.722979	1.256396	2.720242
H	-0.505296	1.394679	-0.042114
H	-2.850198	3.101483	0.594973
H	-3.641289	2.507686	2.046219
H	0.353772	2.627159	2.412123
H	-1.016753	3.636728	2.853509
H	-0.467230	3.582657	1.178886
H	-0.413497	-0.708224	2.029515
H	-1.545564	-1.551163	-0.789680
H	-5.500701	1.261675	0.243631
H	-4.688631	-2.537447	-2.483219
H	-2.957415	-2.848888	-2.361495
H	-4.048731	-3.442075	-1.121784
H	2.455217	1.235085	-2.387553
H	4.643218	2.390035	-2.189984
H	5.104932	1.325164	-0.850566
H	3.767247	2.461870	-0.664749
H	4.557655	-2.942735	0.912969
H	3.301007	-3.233516	2.072088
H	-5.755004	-0.811908	-1.059812

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	1.391544
N2	H30	1.009616
N2	C17	1.339205
N2	C8	1.439590
N3	C19	1.319719
N3	C17	1.341607
N4	C17	1.332100
N4	C20	1.330085
N5	C19	1.316550
N5	C20	1.345633
N6	H41	1.005226
N6	H40	1.005031
N6	C20	1.333251
C7	H23	1.096410
C7	C12	1.515708
C7	C9	1.537350
C7	C8	1.541123
C8	H24	1.091858
C8	C10	1.507862
C9	H25	1.095693
C9	C11	1.503166
C9	H26	1.090848
C10	C13	1.383402
C10	C11	1.389520
C11	C14	1.385202
C12	H28	1.090704
C12	H29	1.091865
C12	H27	1.091360
C13	C15	1.395705
C13	H31	1.085371
C14	H32	1.083535
C14	C16	1.391194
C15	C16	1.395641
C15	C18	1.500777
C16	H42	1.083893
C18	H35	1.092132
C18	H34	1.089775
C18	H33	1.089802
C19	C21	1.505451
C21	C22	1.511730
C21	H36	1.091079
C22	H38	1.090022
C22	H37	1.090000
C22	H39	1.089795

Solvation input


CPCM Dielectric	-0.03207666Eh
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	-995.53329658	Eh
Nuclear Repulsion	1780.75947931	Eh
Electronic Energy	-2776.29277589	Eh
One Electron Energy	-4892.31100288	Eh
Two Electron Energy	2116.01822699	Eh
Potential Energy	-1986.77094877	Eh
Kinetic Energy	991.23765219	Eh
Virial Ratio	2.00433362
Dispersion correction	-0.018247557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.22054	13.46234	-0.75819
y	8.61897	-8.51713	0.10184
z	5.70608	-4.15992	1.54617
μ [Debye]			4.38478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53329658	Eh
Final Single Point Energy	-995.55154414
CPCM Dielectric	-0.03207666	Eh
Nuclear Repulsion	1780.75947931	Eh
Dispersion correction	-0.018247557	Eh

Report data

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