indaziflam_CONF132_octanol

Title:	indaziflam_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371603
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_CONF132_octanol
F	0.685531	-0.274732	2.672345
N	0.231080	0.537322	-1.986592
N	1.032492	-0.057675	0.086385
N	2.175918	-0.646091	-1.903137
N	3.015857	-1.323204	0.204179
N	4.112617	-1.845602	-1.732241
C	-0.737402	2.479116	-0.676953
C	-0.962119	1.186156	-1.494571
C	-1.996470	2.590511	0.199649
C	-1.850552	0.355625	-0.602425
C	-2.435233	1.162589	0.366089
C	-0.452741	3.696540	-1.534330
C	-2.130378	-0.995584	-0.672451
C	-3.297498	0.603725	1.293578
C	-2.994828	-1.574370	0.258763
C	-3.564541	-0.761201	1.237557
C	1.170995	-0.068861	-1.248053
C	-3.298933	-3.042912	0.196709
C	1.980419	-0.699353	0.734716
C	3.073519	-1.257082	-1.135189
C	1.924158	-0.726171	2.241955
C	3.007519	0.131447	2.856105
H	0.112078	2.302563	-0.012851
H	-1.528152	1.444235	-2.396681
H	-2.773654	3.169168	-0.313271
H	-1.801375	3.097131	1.146581
H	0.439401	3.552073	-2.147256
H	-0.280973	4.583021	-0.920986
H	-1.286127	3.915992	-2.206198
H	0.371664	0.510791	-2.983361
H	-1.671095	-1.614765	-1.436308
H	-3.753611	1.211746	2.066253
H	-2.386761	-3.638735	0.135276
H	-3.854165	-3.376925	1.072822
H	-3.897380	-3.288827	-0.683278
H	2.033846	-1.762522	2.573156
H	3.990515	-0.234298	2.562664
H	2.950145	0.096395	3.944447
H	2.919527	1.170820	2.535431
H	4.774436	-2.373422	-1.189988
H	4.169505	-1.883243	-2.735309
H	-4.226665	-1.202562	1.973529

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	1.386806
N2	H30	1.006984
N2	C17	1.340275
N2	C8	1.444574
N3	C17	1.341653
N3	C19	1.315541
N4	C20	1.329940
N4	C17	1.331240
N5	C19	1.320148
N5	C20	1.342238
N6	H41	1.005385
N6	H40	1.005304
N6	C20	1.335122
C7	C8	1.546203
C7	C12	1.515997
C7	C9	1.538211
C7	H23	1.092620
C8	H24	1.095810
C8	C10	1.508317
C9	H25	1.096333
C9	H26	1.091516
C9	C11	1.503056
C10	C13	1.381656
C10	C11	1.389627
C11	C14	1.384220
C12	H28	1.091579
C12	H29	1.092748
C12	H27	1.092001
C13	H31	1.085267
C13	C15	1.396219
C14	H32	1.083861
C14	C16	1.391932
C15	C18	1.500982
C15	C16	1.394222
C16	H42	1.083911
C18	H34	1.089689
C18	H35	1.092241
C18	H33	1.091255
C19	C21	1.508527
C21	H36	1.093503
C21	C22	1.512071
C22	H37	1.089109
C22	H38	1.090417
C22	H39	1.091270

Solvation input


CPCM Dielectric	-0.03153775Eh
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	-995.54079198	Eh
Nuclear Repulsion	1861.28478165	Eh
Electronic Energy	-2856.82557363	Eh
One Electron Energy	-5054.69409337	Eh
Two Electron Energy	2197.86851974	Eh
Potential Energy	-1986.75479550	Eh
Kinetic Energy	991.21400352	Eh
Virial Ratio	2.00436514
Dispersion correction	-0.019919884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18417	7.13237	0.94820
y	6.11006	-6.30605	-0.19599
z	-1.66224	0.32297	-1.33927
μ [Debye]			4.20062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54079198	Eh
Final Single Point Energy	-995.56071187
CPCM Dielectric	-0.03153775	Eh
Nuclear Repulsion	1861.28478165	Eh
Dispersion correction	-0.019919884	Eh

Report data

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