indaziflam_CONF63_water

Title:	indaziflam_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371555
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_CONF63_water
F	3.329017	2.326576	-0.988092
N	-0.128702	-0.595036	0.636641
N	1.851234	0.265988	-0.142134
N	1.794724	-1.678942	1.212051
N	3.859001	-0.848933	0.386918
N	3.767091	-2.721947	1.692319
C	-0.993903	1.765713	0.855102
C	-0.908470	0.461071	0.020926
C	-2.314486	1.651869	1.642996
C	-2.346754	0.033530	-0.099073
C	-3.141649	0.714594	0.811982
C	-0.998303	2.978316	-0.065431
C	-2.885250	-0.906093	-0.964145
C	-4.505958	0.463481	0.850673
C	-4.252770	-1.172343	-0.932674
C	-5.047530	-0.472340	-0.021503
C	1.205676	-0.667698	0.573778
C	-4.856663	-2.202376	-1.841655
C	3.158765	0.106323	-0.191691
C	3.116712	-1.728954	1.085206
C	3.942488	1.078461	-1.034239
C	4.016838	0.609709	-2.469781
H	-0.137649	1.837159	1.527892
H	-0.472751	0.664741	-0.958473
H	-2.790615	2.623430	1.791011
H	-2.151688	1.229812	2.639035
H	-0.076526	3.033409	-0.646854
H	-1.085779	3.903923	0.504568
H	-1.832613	2.946333	-0.769871
H	-0.599871	-1.265403	1.224260
H	-2.250060	-1.429330	-1.670818
H	-5.149318	0.992830	1.543425
H	-5.859637	-1.919088	-2.160787
H	-4.249466	-2.354443	-2.733374
H	-4.941744	-3.168881	-1.340212
H	4.945231	1.188985	-0.617808
H	3.022162	0.487197	-2.898747
H	4.531302	-0.348907	-2.525548
H	4.575832	1.321592	-3.077043
H	4.767400	-2.790041	1.624579
H	3.266638	-3.401199	2.238564
H	-6.114613	-0.661657	0.000857

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	1.391498
N2	H30	1.008310
N2	C17	1.337833
N2	C8	1.450002
N3	C19	1.318175
N3	C17	1.342030
N4	C20	1.329001
N4	C17	1.333036
N5	C20	1.346490
N5	C19	1.318193
N6	C20	1.333272
N6	H40	1.004910
N6	H41	1.005097
C7	C8	1.550883
C7	C9	1.541972
C7	C12	1.522434
C7	H23	1.091294
C8	C10	1.505275
C8	H24	1.091126
C9	H26	1.093951
C9	H25	1.092034
C9	C11	1.501089
C10	C13	1.386080
C10	C11	1.387706
C11	C14	1.387766
C12	H29	1.092397
C12	H28	1.090550
C12	H27	1.091220
C13	C15	1.393553
C13	H31	1.084726
C14	H32	1.083526
C14	C16	1.389155
C15	C16	1.397097
C15	C18	1.500634
C16	H42	1.083977
C18	H34	1.089484
C18	H33	1.089979
C18	H35	1.092161
C19	C21	1.506374
C21	C22	1.511965
C21	H36	1.091386
C22	H39	1.089963
C22	H37	1.090138
C22	H38	1.089370

Solvation input


CPCM Dielectric	-0.03094512Eh
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	-995.53174810	Eh
Nuclear Repulsion	1786.79990403	Eh
Electronic Energy	-2782.33165213	Eh
One Electron Energy	-4904.82191122	Eh
Two Electron Energy	2122.49025909	Eh
Potential Energy	-1986.75430029	Eh
Kinetic Energy	991.22255219	Eh
Virial Ratio	2.00434735
Dispersion correction	-0.018557747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.12654	14.90512	-0.22141
y	0.43294	-1.97513	-1.54220
z	-5.36603	5.85642	0.49039
μ [Debye]			4.15168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.5317481	Eh
Final Single Point Energy	-995.55030585
CPCM Dielectric	-0.03094512	Eh
Nuclear Repulsion	1786.79990403	Eh
Dispersion correction	-0.018557747	Eh

Report data

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