indaziflam_CONF44_water

Title:	indaziflam_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371560
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_CONF44_water
F	3.679083	-0.297170	-2.914049
N	-0.024491	0.060188	1.419492
N	1.506326	0.314028	-0.289901
N	1.746996	-1.365852	1.362260
N	3.375033	-1.122663	-0.345659
N	3.565320	-2.741488	1.253414
C	-1.650199	1.864830	1.945153
C	-0.992227	0.976677	0.870706
C	-3.022348	2.217218	1.347143
C	-2.176191	0.312142	0.210305
C	-3.335635	1.029965	0.481815
C	-0.815899	3.063417	2.351414
C	-2.204406	-0.829483	-0.569133
C	-4.544554	0.600678	-0.038379
C	-3.418101	-1.278393	-1.094533
C	-4.575349	-0.549496	-0.822162
C	1.100668	-0.341496	0.808906
C	-3.470754	-2.537433	-1.910173
C	2.641291	-0.128611	-0.799859
C	2.873646	-1.719380	0.750337
C	3.159623	0.619514	-1.999929
C	4.239715	1.603118	-1.611311
H	-1.825311	1.233018	2.824319
H	-0.475912	1.607311	0.143681
H	-2.949187	3.125353	0.738551
H	-3.776376	2.407726	2.112226
H	-0.628819	3.716776	1.496944
H	0.149884	2.762534	2.759687
H	-1.321159	3.653895	3.116940
H	-0.342153	-0.526863	2.177541
H	-1.294278	-1.386458	-0.767935
H	-5.461160	1.142024	0.163757
H	-3.424415	-3.422466	-1.272289
H	-4.390590	-2.602757	-2.490330
H	-2.631300	-2.600428	-2.602992
H	2.330093	1.136989	-2.484693
H	4.601582	2.141218	-2.487272
H	5.081788	1.099412	-1.136254
H	3.843496	2.337608	-0.910132
H	4.422919	-3.033819	0.818325
H	3.244851	-3.224202	2.074734
H	-5.521489	-0.890877	-1.225697

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	1.394906
N2	H30	1.010038
N2	C17	1.341696
N2	C8	1.441399
N3	C19	1.320656
N3	C17	1.342254
N4	C20	1.329952
N4	C17	1.331633
N5	C20	1.344867
N5	C19	1.316364
N6	H40	1.005105
N6	H41	1.005127
N6	C20	1.332743
C7	H23	1.096715
C7	C12	1.515822
C7	C9	1.537721
C7	C8	1.541486
C8	C10	1.509804
C8	H24	1.092175
C9	H25	1.095649
C9	C11	1.502169
C9	H26	1.090964
C10	C13	1.382616
C10	C11	1.390431
C11	C14	1.384332
C12	H27	1.091786
C12	H29	1.090863
C12	H28	1.090850
C13	C15	1.396646
C13	H31	1.085392
C14	H32	1.083550
C14	C16	1.392180
C15	C16	1.394525
C15	C18	1.501074
C16	H42	1.083772
C18	H35	1.090252
C18	H33	1.091937
C18	H34	1.089471
C19	C21	1.506163
C21	C22	1.511655
C21	H36	1.091282
C22	H38	1.090177
C22	H37	1.089866
C22	H39	1.090008

Solvation input


CPCM Dielectric	-0.03240906Eh
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	-995.53374944	Eh
Nuclear Repulsion	1786.59536187	Eh
Electronic Energy	-2782.12911131	Eh
One Electron Energy	-4904.01929863	Eh
Two Electron Energy	2121.89018732	Eh
Potential Energy	-1986.75226959	Eh
Kinetic Energy	991.21852015	Eh
Virial Ratio	2.00435346
Dispersion correction	-0.018305079	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.51908	12.84935	-0.66973
y	8.74519	-8.64010	0.10509
z	5.91282	-4.35880	1.55402
μ [Debye]			4.30950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53374944	Eh
Final Single Point Energy	-995.55205452
CPCM Dielectric	-0.03240906	Eh
Nuclear Repulsion	1786.59536187	Eh
Dispersion correction	-0.018305079	Eh

Report data

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