indaziflam_CONF108_octanol

Title:	indaziflam_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371611
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_CONF108_octanol
F	5.324630	-1.241424	0.986541
N	-0.149703	-0.149902	0.334600
N	1.984466	-0.961925	0.346158
N	1.504507	1.187646	-0.525872
N	3.719008	0.345922	-0.568305
N	3.215719	2.407757	-1.415575
C	-1.423046	1.769513	1.355969
C	-1.190019	0.838243	0.136718
C	-2.556338	1.097211	2.155544
C	-2.523787	0.158885	-0.029871
C	-3.299383	0.314705	1.111186
C	-1.834307	3.158421	0.887298
C	-2.987939	-0.553463	-1.123353
C	-4.571183	-0.236288	1.155017
C	-4.265805	-1.109464	-1.094806
C	-5.042701	-0.939157	0.053142
C	1.140109	0.041728	0.037594
C	-4.810029	-1.841277	-2.286603
C	3.240867	-0.731659	0.025279
C	2.799098	1.287469	-0.824162
C	4.228291	-1.823624	0.351519
C	4.697811	-2.556924	-0.882433
H	-0.509945	1.852130	1.948377
H	-0.919104	1.422242	-0.744299
H	-3.186250	1.825609	2.671030
H	-2.163393	0.426049	2.925615
H	-1.050864	3.618206	0.282168
H	-2.025512	3.817441	1.735543
H	-2.744564	3.127894	0.283716
H	-0.377185	-1.006352	0.816977
H	-2.365561	-0.673575	-2.003868
H	-5.196629	-0.122295	2.032635
H	-4.015018	-2.303710	-2.871628
H	-5.510144	-2.624012	-1.994277
H	-5.347002	-1.162880	-2.953834
H	3.766955	-2.517558	1.056291
H	5.190242	-1.881003	-1.582234
H	3.850652	-3.015841	-1.393088
H	5.393392	-3.352869	-0.614492
H	4.185298	2.524642	-1.653764
H	2.564392	3.141970	-1.633815
H	-6.039194	-1.365138	0.083295

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	1.394335
N2	C17	1.337367
N2	H30	1.008931
N2	C8	1.448394
N3	C19	1.317015
N3	C17	1.347394
N4	C17	1.327934
N4	C20	1.332257
N5	C20	1.340973
N5	C19	1.319902
N6	H40	1.005226
N6	H41	1.005447
N6	C20	1.333562
C7	C9	1.541318
C7	C12	1.522450
C7	C8	1.551818
C7	H23	1.091571
C8	C10	1.506060
C8	H24	1.091165
C9	H26	1.094474
C9	H25	1.092281
C9	C11	1.501704
C10	C11	1.388467
C10	C13	1.385128
C11	C14	1.386719
C12	H27	1.091498
C12	H29	1.092617
C12	H28	1.091048
C13	C15	1.393877
C13	H31	1.084937
C14	H32	1.083693
C14	C16	1.389418
C15	C16	1.396552
C15	C18	1.500703
C16	H42	1.084144
C18	H33	1.090019
C18	H35	1.092593
C18	H34	1.090087
C19	C21	1.507921
C21	H36	1.091366
C21	C22	1.510237
C22	H37	1.090449
C22	H39	1.090483
C22	H38	1.090436

Solvation input


CPCM Dielectric	-0.02778539Eh
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	-995.54257917	Eh
Nuclear Repulsion	1764.15254674	Eh
Electronic Energy	-2759.69512591	Eh
One Electron Energy	-4858.97074289	Eh
Two Electron Energy	2099.27561698	Eh
Potential Energy	-1986.76068690	Eh
Kinetic Energy	991.21810774	Eh
Virial Ratio	2.00436278
Dispersion correction	-0.018156040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.79794	19.29696	-1.50097
y	2.53648	-2.01582	0.52066
z	-4.41927	3.71521	-0.70407
μ [Debye]			4.41697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54257917	Eh
Final Single Point Energy	-995.56073521
CPCM Dielectric	-0.02778539	Eh
Nuclear Repulsion	1764.15254674	Eh
Dispersion correction	-0.018156040	Eh

Report data

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