indaziflam_CONF114_octanol

Title:	indaziflam_CONF114_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371607
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_CONF114_octanol
F	4.690883	-1.103452	-2.009558
N	-0.055296	1.616058	-0.309819
N	2.001919	0.863353	-0.942409
N	0.653131	-0.402871	0.532493
N	2.771770	-1.218559	-0.148514
N	1.435412	-2.414186	1.269471
C	-1.308963	1.754923	1.884808
C	-1.340251	1.618318	0.345738
C	-2.655123	1.163436	2.333000
C	-2.212781	0.407708	0.121182
C	-2.966171	0.155295	1.262367
C	-1.047237	3.168487	2.364574
C	-2.347438	-0.371649	-1.011227
C	-3.858847	-0.902054	1.274426
C	-3.236971	-1.448466	-1.010332
C	-3.982664	-1.699491	0.140242
C	0.882180	0.662248	-0.223839
C	-3.371828	-2.318331	-2.226056
C	2.887486	-0.108936	-0.850023
C	1.619754	-1.318058	0.533183
C	4.183491	0.118472	-1.583082
C	5.194780	0.798636	-0.687816
H	-0.519152	1.097710	2.256785
H	-1.860778	2.491525	-0.063471
H	-3.427216	1.941579	2.356068
H	-2.610968	0.734232	3.335643
H	-1.027976	3.219622	3.454620
H	-1.820204	3.857227	2.015449
H	-0.084723	3.540273	2.007504
H	0.174871	2.399925	-0.898158
H	-1.756808	-0.164147	-1.897690
H	-4.450087	-1.120608	2.156185
H	-4.069029	-3.138727	-2.058030
H	-3.732603	-1.751350	-3.086462
H	-2.413263	-2.754377	-2.513273
H	3.989477	0.727308	-2.468659
H	5.403205	0.200018	0.199804
H	4.814782	1.767172	-0.363008
H	6.129694	0.970874	-1.221831
H	2.137564	-3.132948	1.295084
H	0.584449	-2.541447	1.789569
H	-4.670722	-2.536928	0.153092

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	1.390118
N2	C17	1.340152
N2	H30	1.006761
N2	C8	1.442522
N3	C17	1.345586
N3	C19	1.318374
N4	C17	1.326265
N4	C20	1.331138
N5	C19	1.317865
N5	C20	1.342293
N6	C20	1.333266
N6	H41	1.005403
N6	H40	1.005133
C7	C8	1.545437
C7	C12	1.515533
C7	C9	1.537166
C7	H23	1.092748
C8	H24	1.095852
C8	C10	1.509076
C9	H26	1.091540
C9	H25	1.096433
C9	C11	1.503115
C10	C11	1.390544
C10	C13	1.381260
C11	C14	1.383836
C12	H27	1.091415
C12	H28	1.092579
C12	H29	1.091859
C13	H31	1.085227
C13	C15	1.396712
C14	C16	1.391981
C14	H32	1.083896
C15	C16	1.393877
C15	C18	1.500945
C16	H42	1.083923
C18	H35	1.091548
C18	H34	1.091753
C18	H33	1.089666
C19	C21	1.506227
C21	C22	1.512227
C21	H36	1.092048
C22	H38	1.089936
C22	H39	1.090368
C22	H37	1.090712

Solvation input


CPCM Dielectric	-0.02975699Eh
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	-995.54138011	Eh
Nuclear Repulsion	1820.32686065	Eh
Electronic Energy	-2815.86824076	Eh
One Electron Energy	-4971.74987876	Eh
Two Electron Energy	2155.88163799	Eh
Potential Energy	-1986.76712547	Eh
Kinetic Energy	991.22574536	Eh
Virial Ratio	2.00435384
Dispersion correction	-0.019455754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.67819	12.55810	-1.12009
y	7.45304	-6.67246	0.78058
z	7.56026	-6.60373	0.95653
μ [Debye]			4.23715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.54138011	Eh
Final Single Point Energy	-995.56083586
CPCM Dielectric	-0.02975699	Eh
Nuclear Repulsion	1820.32686065	Eh
Dispersion correction	-0.019455754	Eh

Report data

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