indaziflam_CONF114_water

Title:	indaziflam_CONF114_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371576
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_water
F	4.595410	-1.160881	-2.094924
N	-0.037501	1.645592	-0.249506
N	1.980059	0.847404	-0.939981
N	0.658447	-0.383956	0.590020
N	2.744361	-1.239395	-0.150856
N	1.431912	-2.400700	1.316892
C	-1.343080	1.787522	1.919060
C	-1.336192	1.646626	0.380477
C	-2.686556	1.168704	2.340926
C	-2.194652	0.430985	0.134361
C	-2.967931	0.165357	1.258611
C	-1.133977	3.208509	2.404485
C	-2.291761	-0.349013	-1.001930
C	-3.847872	-0.903193	1.248949
C	-3.167216	-1.437057	-1.022589
C	-3.936458	-1.699353	0.110367
C	0.878149	0.669384	-0.185449
C	-3.264775	-2.306025	-2.242528
C	2.856000	-0.134598	-0.862823
C	1.611752	-1.313697	0.566511
C	4.130176	0.069442	-1.638049
C	5.192093	0.714932	-0.773616
H	-0.544673	1.154269	2.312231
H	-1.849408	2.516491	-0.043052
H	-3.470035	1.934858	2.360137
H	-2.649818	0.730750	3.339654
H	-1.160478	3.259534	3.493965
H	-1.911651	3.873820	2.022965
H	-0.169107	3.606188	2.086135
H	0.182259	2.409977	-0.866399
H	-1.678198	-0.137045	-1.871628
H	-4.453717	-1.132003	2.117766
H	-3.905344	-3.169840	-2.068225
H	-3.676057	-1.757013	-3.091621
H	-2.284772	-2.675198	-2.548410
H	3.922016	0.690672	-2.511616
H	5.421998	0.098695	0.096325
H	4.848658	1.687191	-0.420818
H	6.107379	0.872749	-1.343830
H	2.133153	-3.119795	1.347745
H	0.607006	-2.497187	1.883125
H	-4.612582	-2.546412	0.105656

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	1.392434
N2	C17	1.339963
N2	H30	1.006547
N2	C8	1.443426
N3	C17	1.347299
N3	C19	1.318163
N4	C17	1.326328
N4	C20	1.331826
N5	C20	1.342736
N5	C19	1.319067
N6	C20	1.333038
N6	H40	1.004882
N6	H41	1.005186
C7	C12	1.516102
C7	C8	1.545036
C7	C9	1.538127
C7	H23	1.092267
C8	H24	1.095186
C8	C10	1.508413
C9	H26	1.091151
C9	H25	1.095993
C9	C11	1.502426
C10	C11	1.390128
C10	C13	1.381660
C11	C14	1.384265
C12	H29	1.091086
C12	H28	1.092233
C12	H27	1.090996
C13	H31	1.085249
C13	C15	1.396670
C14	C16	1.392152
C14	H32	1.083626
C15	C18	1.500958
C15	C16	1.394318
C16	H42	1.083824
C18	H35	1.090990
C18	H34	1.091570
C18	H33	1.089443
C19	C21	1.505368
C21	C22	1.513793
C21	H36	1.091960
C22	H38	1.089817
C22	H39	1.089862
C22	H37	1.090597

Solvation input


CPCM Dielectric	-0.03392224Eh
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	-995.53000988	Eh
Nuclear Repulsion	1821.51011477	Eh
Electronic Energy	-2817.04012465	Eh
One Electron Energy	-4974.22983027	Eh
Two Electron Energy	2157.18970563	Eh
Potential Energy	-1986.75250216	Eh
Kinetic Energy	991.22249228	Eh
Virial Ratio	2.00434566
Dispersion correction	-0.019484221	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.44117	12.31713	-1.12403
y	7.51766	-6.65379	0.86386
z	7.57760	-6.56184	1.01576
μ [Debye]			4.43285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53000988	Eh
Final Single Point Energy	-995.5494941
CPCM Dielectric	-0.03392224	Eh
Nuclear Repulsion	1821.51011477	Eh
Dispersion correction	-0.019484221	Eh

Report data

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