indaziflam_CONF105_water

Title:	indaziflam_CONF105_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371581
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_CONF105_water
F	3.636060	-0.867813	2.686187
N	0.055903	1.109086	0.195213
N	2.046828	0.188387	0.804121
N	1.223363	-0.065542	-1.404014
N	3.318134	-0.994684	-0.791225
N	2.498979	-1.204138	-2.914020
C	-1.803814	2.656597	-0.351537
C	-1.145401	1.280890	-0.600357
C	-2.797845	2.410918	0.800646
C	-2.223440	0.314069	-0.167146
C	-3.150053	0.959215	0.645462
C	-2.529669	3.129143	-1.604130
C	-2.329745	-1.038427	-0.440624
C	-4.203395	0.242857	1.188513
C	-3.388465	-1.772598	0.097895
C	-4.313035	-1.116007	0.909869
C	1.123996	0.383072	-0.157321
C	-3.529890	-3.235338	-0.206566
C	3.097582	-0.501195	0.414582
C	2.339273	-0.739764	-1.674972
C	4.195279	-0.728028	1.419579
C	5.175929	0.422732	1.430676
H	-1.049281	3.396552	-0.079014
H	-0.868321	1.158167	-1.645949
H	-3.665673	3.070945	0.743741
H	-2.333114	2.588493	1.775413
H	-1.837205	3.267821	-2.435591
H	-3.029735	4.081890	-1.426609
H	-3.290206	2.412931	-1.922935
H	-0.005587	1.344565	1.175352
H	-1.601854	-1.531533	-1.075627
H	-4.938072	0.727036	1.820716
H	-3.756786	-3.401735	-1.261212
H	-2.609267	-3.779171	0.009431
H	-4.329601	-3.690034	0.376817
H	4.709516	-1.660729	1.180051
H	4.682587	1.361741	1.684466
H	5.635330	0.534943	0.448920
H	5.973319	0.239619	2.150789
H	3.323026	-1.724780	-3.159037
H	1.792857	-1.048842	-3.612439
H	-5.138406	-1.678762	1.330031

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	1.391604
N2	C8	1.451062
N2	C17	1.338730
N2	H30	1.009903
N3	C17	1.346808
N3	C19	1.315807
N4	C20	1.331634
N4	C17	1.328673
N5	C19	1.321418
N5	C20	1.343191
N6	C20	1.332813
N6	H40	1.005065
N6	H41	1.005243
C7	C8	1.545312
C7	C12	1.522877
C7	C9	1.541422
C7	H23	1.091385
C8	H24	1.088622
C8	C10	1.511484
C9	C11	1.501857
C9	H26	1.094385
C9	H25	1.091787
C10	C11	1.391099
C10	C13	1.383957
C11	C14	1.384775
C12	H27	1.090901
C12	H28	1.090553
C12	H29	1.092251
C13	C15	1.396387
C13	H31	1.084531
C14	C16	1.391465
C14	H32	1.083448
C15	C16	1.394720
C15	C18	1.500768
C16	H42	1.083728
C18	H34	1.090851
C18	H33	1.091535
C18	H35	1.089322
C19	C21	1.505460
C21	H36	1.091671
C21	C22	1.511968
C22	H38	1.089718
C22	H39	1.089919
C22	H37	1.090657

Solvation input


CPCM Dielectric	-0.03290053Eh
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	-995.53053017	Eh
Nuclear Repulsion	1787.44683073	Eh
Electronic Energy	-2782.97736090	Eh
One Electron Energy	-4905.95047209	Eh
Two Electron Energy	2122.97311120	Eh
Potential Energy	-1986.75157661	Eh
Kinetic Energy	991.22104645	Eh
Virial Ratio	2.00434765
Dispersion correction	-0.018331077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81821	14.34807	-0.47014
y	5.65906	-5.29378	0.36527
z	-6.78348	5.16119	-1.62229
μ [Debye]			4.39244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53053017	Eh
Final Single Point Energy	-995.54886124
CPCM Dielectric	-0.03290053	Eh
Nuclear Repulsion	1787.44683073	Eh
Dispersion correction	-0.018331077	Eh

Report data

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