indaziflam_CONF109_octanol

Title:	indaziflam_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371610
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_CONF109_octanol
F	4.583680	0.223031	-2.263128
N	-0.198004	-0.373741	0.745807
N	1.714513	0.301146	-0.343436
N	1.727022	-1.507356	1.184832
N	3.718368	-0.867869	0.071140
N	3.698279	-2.590201	1.574109
C	-1.243458	1.899392	1.044563
C	-1.034564	0.647856	0.150879
C	-2.559480	1.632038	1.802883
C	-2.433737	0.117582	-0.027426
C	-3.294833	0.678561	0.905510
C	-1.344604	3.154343	0.188401
C	-2.876627	-0.828712	-0.937417
C	-4.629742	0.302388	0.917647
C	-4.215023	-1.217523	-0.935708
C	-5.076895	-0.638253	-0.001667
C	1.112882	-0.524552	0.526967
C	-4.727174	-2.214628	-1.933839
C	3.000284	0.060837	-0.523407
C	3.024478	-1.635512	0.929988
C	3.715205	0.979501	-1.481847
C	4.497089	2.045071	-0.750448
H	-0.404365	2.010680	1.733786
H	-0.580154	0.926154	-0.800657
H	-3.116878	2.551153	1.997151
H	-2.375634	1.169076	2.777207
H	-0.426636	3.320254	-0.378448
H	-1.514251	4.037453	0.806271
H	-2.168484	3.091424	-0.526594
H	-0.609038	-0.990894	1.430244
H	-2.187737	-1.267202	-1.651931
H	-5.321316	0.729813	1.634305
H	-3.950400	-2.918125	-2.233758
H	-5.563512	-2.789165	-1.535299
H	-5.080709	-1.719929	-2.841507
H	2.980490	1.435941	-2.147675
H	3.825196	2.656607	-0.147948
H	5.002248	2.704913	-1.456531
H	5.242550	1.604814	-0.087031
H	4.673482	-2.739602	1.382072
H	3.221228	-3.212814	2.202913
H	-6.120404	-0.932212	0.005984

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	1.391724
N2	H30	1.009099
N2	C17	1.337556
N2	C8	1.448251
N3	C19	1.320358
N3	C17	1.342139
N4	C20	1.328443
N4	C17	1.332613
N5	C20	1.344760
N5	C19	1.315912
N6	C20	1.334290
N6	H40	1.005097
N6	H41	1.005296
C7	C9	1.542220
C7	C12	1.522546
C7	C8	1.551983
C7	H23	1.091554
C8	C10	1.506874
C8	H24	1.090577
C9	H26	1.094276
C9	H25	1.092339
C9	C11	1.501713
C10	C13	1.385535
C10	C11	1.388003
C11	C14	1.386952
C12	H28	1.091067
C12	H29	1.092682
C12	H27	1.091563
C13	C15	1.393729
C13	H31	1.085068
C14	H32	1.083774
C14	C16	1.389205
C15	C16	1.396714
C15	C18	1.500927
C16	H42	1.084150
C18	H33	1.090063
C18	H35	1.092509
C18	H34	1.090132
C19	C21	1.507867
C21	C22	1.510538
C21	H36	1.091545
C22	H37	1.090148
C22	H39	1.090716
C22	H38	1.090473

Solvation input


CPCM Dielectric	-0.02772325Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-995.54228920	Eh
Nuclear Repulsion	1771.85882277	Eh
Electronic Energy	-2767.40111196	Eh
One Electron Energy	-4874.41620049	Eh
Two Electron Energy	2107.01508852	Eh
Potential Energy	-1986.76025583	Eh
Kinetic Energy	991.21796664	Eh
Virial Ratio	2.00436264
Dispersion correction	-0.018230223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.03886	16.94143	-1.09743
y	9.01613	-9.06070	-0.04457
z	2.21112	-0.94638	1.26475
μ [Debye]			4.25773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.5422892	Eh
Final Single Point Energy	-995.56051942
CPCM Dielectric	-0.02772325	Eh
Nuclear Repulsion	1771.85882277	Eh
Dispersion correction	-0.018230223	Eh

Report data

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