indaziflam_CONF16_water

Title:	indaziflam_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371569
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_CONF16_water
F	4.448514	0.321604	-2.417587
N	-0.187229	-0.392646	0.835129
N	1.649724	0.314979	-0.379093
N	1.763649	-1.511449	1.125667
N	3.682724	-0.847977	-0.097349
N	3.748303	-2.611912	1.354708
C	-1.410540	1.709695	1.427664
C	-1.096304	0.623808	0.373944
C	-2.817100	2.200658	1.053861
C	-2.463616	0.083963	0.032423
C	-3.443901	0.989642	0.426121
C	-0.362909	2.800306	1.521807
C	-2.797547	-1.106985	-0.586349
C	-4.778211	0.696670	0.204680
C	-4.140976	-1.416364	-0.814249
C	-5.115688	-0.505023	-0.411502
C	1.108027	-0.521102	0.519918
C	-4.521160	-2.718262	-1.457392
C	2.928428	0.090923	-0.628321
C	3.040798	-1.637010	0.782569
C	3.591803	1.041881	-1.590705
C	4.382609	2.103250	-0.860556
H	-1.485761	1.199574	2.394839
H	-0.654157	1.088746	-0.510847
H	-2.756605	3.017960	0.326474
H	-3.371953	2.580838	1.912795
H	0.606388	2.401028	1.823971
H	-0.647330	3.554695	2.256721
H	-0.233100	3.304208	0.561844
H	-0.527040	-1.019153	1.550020
H	-2.027597	-1.806961	-0.892437
H	-5.556048	1.385383	0.511990
H	-3.903626	-2.929523	-2.330858
H	-4.391585	-3.553916	-0.766649
H	-5.562900	-2.717879	-1.776114
H	2.830100	1.501009	-2.222159
H	3.730460	2.671365	-0.197698
H	4.830556	2.802133	-1.567049
H	5.175415	1.659202	-0.257824
H	4.707175	-2.761143	1.093499
H	3.306862	-3.252512	1.991118
H	-6.160076	-0.740925	-0.579278

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	1.391577
N2	H30	1.009481
N2	C17	1.339234
N2	C8	1.439544
N3	C19	1.321892
N3	C17	1.341897
N4	C17	1.333251
N4	C20	1.328379
N5	C19	1.316217
N5	C20	1.344953
N6	H40	1.004955
N6	H41	1.005115
N6	C20	1.333544
C7	C8	1.545387
C7	C9	1.535964
C7	H23	1.096042
C7	C12	1.515198
C8	H24	1.092939
C8	C10	1.509176
C9	H26	1.090947
C9	C11	1.501165
C9	H25	1.095780
C10	C13	1.383021
C10	C11	1.391478
C11	C14	1.383926
C12	H27	1.090992
C12	H29	1.091923
C12	H28	1.090916
C13	C15	1.397303
C13	H31	1.084656
C14	H32	1.083418
C14	C16	1.391990
C15	C18	1.501037
C15	C16	1.393848
C16	H42	1.083764
C18	H34	1.091894
C18	H35	1.089406
C18	H33	1.090377
C19	C21	1.506841
C21	C22	1.511620
C21	H36	1.090745
C22	H39	1.090415
C22	H38	1.090058
C22	H37	1.089694

Solvation input


CPCM Dielectric	-0.03177108Eh
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	-995.53313594	Eh
Nuclear Repulsion	1771.84158774	Eh
Electronic Energy	-2767.37472368	Eh
One Electron Energy	-4874.39382054	Eh
Two Electron Energy	2107.01909686	Eh
Potential Energy	-1986.75456311	Eh
Kinetic Energy	991.22142717	Eh
Virial Ratio	2.00434989
Dispersion correction	-0.018354640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.80042	14.81904	-0.98138
y	7.71067	-7.77197	-0.06130
z	5.54369	-4.12556	1.41813
μ [Debye]			4.38632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53313594	Eh
Final Single Point Energy	-995.55149058
CPCM Dielectric	-0.03177108	Eh
Nuclear Repulsion	1771.84158774	Eh
Dispersion correction	-0.018354640	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License