indaziflam_CONF118_water

Title:	indaziflam_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371575
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_CONF118_water
F	4.705537	1.275644	-1.328061
N	-0.016267	1.620654	-0.316403
N	2.063626	0.838704	-0.820581
N	0.644406	-0.363753	0.644903
N	2.773578	-1.229469	0.063541
N	1.363402	-2.369462	1.456223
C	-1.398001	1.905924	1.783821
C	-1.339792	1.643434	0.261190
C	-2.714165	1.249128	2.233808
C	-2.163999	0.392627	0.082614
C	-2.942567	0.171593	1.212216
C	-1.281140	3.372968	2.149606
C	-2.226444	-0.456909	-1.005603
C	-3.784759	-0.926235	1.261063
C	-3.066659	-1.571361	-0.968649
C	-3.835287	-1.793025	0.173566
C	0.909704	0.666784	-0.147497
C	-3.131934	-2.509514	-2.138181
C	2.934608	-0.135999	-0.659688
C	1.593512	-1.294466	0.702347
C	4.238976	-0.034224	-1.405706
C	4.080764	-0.424629	-2.856280
H	-0.573556	1.355905	2.243511
H	-1.852025	2.465242	-0.250021
H	-3.533768	1.975988	2.207694
H	-2.663086	0.871131	3.256265
H	-1.327521	3.515186	3.230316
H	-2.091744	3.953710	1.704160
H	-0.337540	3.800579	1.807264
H	0.241446	2.379035	-0.925909
H	-1.610342	-0.279055	-1.880958
H	-4.390832	-1.122372	2.137681
H	-3.585388	-2.030290	-3.007864
H	-2.137671	-2.840325	-2.441391
H	-3.721766	-3.396060	-1.907919
H	4.975789	-0.675069	-0.919025
H	3.362254	0.218214	-3.364638
H	3.728082	-1.453021	-2.930741
H	5.036606	-0.363417	-3.376476
H	2.047960	-3.102430	1.520200
H	0.487925	-2.474080	1.938967
H	-4.482147	-2.661516	0.215462

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	1.392646
N2	C17	1.340082
N2	H30	1.006506
N2	C8	1.444248
N3	C19	1.317020
N3	C17	1.346898
N4	C20	1.330537
N4	C17	1.326758
N5	C19	1.320859
N5	C20	1.343448
N6	C20	1.333003
N6	H41	1.005210
N6	H40	1.004965
C7	C12	1.516467
C7	C9	1.538232
C7	C8	1.546187
C7	H23	1.092495
C8	H24	1.095029
C8	C10	1.508551
C9	H26	1.091288
C9	H25	1.095790
C9	C11	1.502298
C10	C11	1.389613
C10	C13	1.381965
C11	C14	1.384521
C12	H29	1.091068
C12	H27	1.091014
C12	H28	1.092137
C13	H31	1.085108
C13	C15	1.396184
C14	C16	1.391592
C14	H32	1.083630
C15	C16	1.394482
C15	C18	1.500732
C16	H42	1.083725
C18	H34	1.090840
C18	H33	1.091616
C18	H35	1.089443
C19	C21	1.506080
C21	C22	1.510501
C21	H36	1.091070
C22	H39	1.089947
C22	H38	1.089734
C22	H37	1.089923

Solvation input


CPCM Dielectric	-0.03342090Eh
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	-995.52952313	Eh
Nuclear Repulsion	1826.62341792	Eh
Electronic Energy	-2822.15294106	Eh
One Electron Energy	-4984.46881421	Eh
Two Electron Energy	2162.31587315	Eh
Potential Energy	-1986.76077712	Eh
Kinetic Energy	991.23125399	Eh
Virial Ratio	2.00433629
Dispersion correction	-0.019584974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.14947	14.83335	-1.31612
y	-1.44025	0.54569	-0.89456
z	0.74226	-0.37557	0.36669
μ [Debye]			4.15090

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.52952313	Eh
Final Single Point Energy	-995.54910811
CPCM Dielectric	-0.0334209	Eh
Nuclear Repulsion	1826.62341792	Eh
Dispersion correction	-0.019584974	Eh

Report data

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