indaziflam_CONF13_water

Title:	indaziflam_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371573
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_CONF13_water
F	3.228682	2.043210	-1.577223
N	-0.045391	-0.183891	1.241675
N	1.683486	0.268569	-0.215881
N	1.834189	-1.449452	1.407918
N	3.644510	-1.031997	-0.066753
N	3.745136	-2.694013	1.498678
C	-1.497374	1.769620	1.754689
C	-0.955952	0.787565	0.695966
C	-2.865950	2.199881	1.203503
C	-2.212461	0.196577	0.106017
C	-3.302014	1.007127	0.400077
C	-0.548020	2.909369	2.064578
C	-2.356823	-0.958314	-0.642416
C	-4.562031	0.651333	-0.052821
C	-3.619410	-1.325949	-1.109467
C	-4.710444	-0.512249	-0.799784
C	1.186274	-0.458085	0.794672
C	-3.798218	-2.556507	-1.949129
C	2.903827	-0.071904	-0.582652
C	3.051166	-1.702300	0.939689
C	3.508607	0.687239	-1.734031
C	2.957435	0.211896	-3.057315
H	-1.676327	1.190014	2.668180
H	-0.419294	1.342619	-0.076608
H	-2.756248	3.075162	0.553372
H	-3.569378	2.475817	1.990515
H	-0.945870	3.556955	2.847037
H	-0.374272	3.524401	1.179296
H	0.419749	2.539373	2.407733
H	-0.390345	-0.768633	1.988754
H	-1.496937	-1.582517	-0.862847
H	-5.427716	1.261192	0.176489
H	-3.037537	-3.305656	-1.730861
H	-4.775434	-3.012743	-1.792025
H	-3.722021	-2.320466	-3.012768
H	4.593103	0.570237	-1.708538
H	1.878448	0.354393	-3.112216
H	3.166771	-0.849359	-3.190089
H	3.425544	0.748440	-3.882693
H	4.690466	-2.875556	1.208629
H	3.376428	-3.189080	2.292074
H	-5.696901	-0.797588	-1.146500

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	1.393415
N2	H30	1.009477
N2	C17	1.338653
N2	C8	1.438974
N3	C19	1.318967
N3	C17	1.340322
N4	C17	1.333669
N4	C20	1.328233
N5	C19	1.317779
N5	C20	1.346955
N6	H41	1.005243
N6	H40	1.005353
N6	C20	1.333251
C7	H23	1.096555
C7	C12	1.515365
C7	C9	1.536857
C7	C8	1.542227
C8	H24	1.092226
C8	C10	1.508682
C9	H25	1.095820
C9	C11	1.502767
C9	H26	1.091027
C10	C13	1.383751
C10	C11	1.389456
C11	C14	1.385406
C12	H27	1.090823
C12	H28	1.091869
C12	H29	1.091434
C13	C15	1.395499
C13	H31	1.085183
C14	H32	1.083477
C14	C16	1.390648
C15	C16	1.395839
C15	C18	1.500426
C16	H42	1.083849
C18	H35	1.092176
C18	H33	1.089725
C18	H34	1.089855
C19	C21	1.505899
C21	H36	1.091087
C21	C22	1.510239
C22	H39	1.090071
C22	H37	1.089740
C22	H38	1.089822

Solvation input


CPCM Dielectric	-0.03179133Eh
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	-995.53332906	Eh
Nuclear Repulsion	1789.72221814	Eh
Electronic Energy	-2785.25554720	Eh
One Electron Energy	-4910.51755112	Eh
Two Electron Energy	2125.26200391	Eh
Potential Energy	-1986.76699448	Eh
Kinetic Energy	991.23366542	Eh
Virial Ratio	2.00433769
Dispersion correction	-0.018288471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.79897	14.49448	-0.30449
y	-0.31240	-1.08570	-1.39810
z	-1.36297	2.05623	0.69325
μ [Debye]			4.04137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53332906	Eh
Final Single Point Energy	-995.55161753
CPCM Dielectric	-0.03179133	Eh
Nuclear Repulsion	1789.72221814	Eh
Dispersion correction	-0.018288471	Eh

Report data

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