indaziflam_CONF48_octanol

Title:	indaziflam_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371587
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_CONF48_octanol
F	3.306213	-0.465087	-2.996093
N	-0.028468	0.086245	1.474702
N	1.461460	0.310442	-0.267071
N	1.819880	-1.242836	1.484180
N	3.382223	-1.054508	-0.286940
N	3.687946	-2.552549	1.412625
C	-1.698962	1.821942	2.031369
C	-1.000879	0.999543	0.929264
C	-3.080858	2.149483	1.443486
C	-2.156452	0.339331	0.213736
C	-3.342960	0.997008	0.516720
C	-0.905584	3.026330	2.497338
C	-2.137614	-0.745302	-0.644671
C	-4.532785	0.555559	-0.037652
C	-3.329831	-1.204139	-1.207357
C	-4.516445	-0.540979	-0.893242
C	1.112987	-0.288369	0.883594
C	-3.333294	-2.407918	-2.103919
C	2.597097	-0.119942	-0.782127
C	2.941015	-1.594799	0.861810
C	3.046290	0.538573	-2.062581
C	4.288589	1.371677	-1.864707
H	-1.857127	1.148507	2.882802
H	-0.477777	1.668391	0.240709
H	-3.044552	3.089860	0.881768
H	-3.844226	2.270715	2.214025
H	-0.742381	3.731502	1.679530
H	0.071922	2.735590	2.886507
H	-1.426725	3.558923	3.294638
H	-0.299854	-0.448405	2.287345
H	-1.206047	-1.248321	-0.881530
H	-5.470263	1.049433	0.190339
H	-2.450218	-2.436266	-2.742992
H	-3.336019	-3.332891	-1.522581
H	-4.212423	-2.428791	-2.747844
H	2.229767	1.149491	-2.451759
H	5.114804	0.768609	-1.487406
H	4.094632	2.168948	-1.146339
H	4.592497	1.838992	-2.801887
H	4.526104	-2.867499	0.955591
H	3.388631	-3.011671	2.255491
H	-5.447979	-0.891492	-1.322849

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	1.395112
N2	H30	1.009896
N2	C17	1.338904
N2	C8	1.441249
N3	C19	1.319161
N3	C17	1.343145
N4	C20	1.329724
N4	C17	1.330943
N5	C20	1.343951
N5	C19	1.317212
N6	H40	1.005277
N6	H41	1.005388
N6	C20	1.333637
C7	H23	1.097027
C7	C12	1.515627
C7	C9	1.537051
C7	C8	1.542172
C8	C10	1.511029
C8	H24	1.093207
C9	H25	1.095972
C9	C11	1.501929
C9	H26	1.091402
C10	C13	1.383346
C10	C11	1.390014
C11	C14	1.384879
C12	H27	1.092114
C12	H29	1.091298
C12	H28	1.091559
C13	C15	1.395897
C13	H31	1.084872
C14	H32	1.083862
C14	C16	1.390934
C15	C16	1.395171
C15	C18	1.500973
C16	H42	1.084056
C18	H34	1.092491
C18	H33	1.090432
C18	H35	1.089928
C19	C21	1.508303
C21	C22	1.508815
C21	H36	1.091508
C22	H37	1.090265
C22	H39	1.090436
C22	H38	1.090556

Solvation input


CPCM Dielectric	-0.02849067Eh
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	-995.54386923	Eh
Nuclear Repulsion	1788.46700467	Eh
Electronic Energy	-2784.01087390	Eh
One Electron Energy	-4907.75894790	Eh
Two Electron Energy	2123.74807400	Eh
Potential Energy	-1986.76336597	Eh
Kinetic Energy	991.21949674	Eh
Virial Ratio	2.00436268
Dispersion correction	-0.018302953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.48004	12.00230	-0.47774
y	8.61895	-8.43796	0.18098
z	5.49702	-3.92176	1.57526
μ [Debye]			4.20929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54386923	Eh
Final Single Point Energy	-995.56217218
CPCM Dielectric	-0.02849067	Eh
Nuclear Repulsion	1788.46700467	Eh
Dispersion correction	-0.018302953	Eh

Report data

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