indaziflam_CONF62_water

Title:	indaziflam_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371556
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_CONF62_water
F	3.360995	2.264109	-1.144593
N	-0.129981	-0.530849	0.664935
N	1.847650	0.267485	-0.193719
N	1.787926	-1.612500	1.248895
N	3.847330	-0.857815	0.345977
N	3.752775	-2.663854	1.742404
C	-1.057144	1.794201	0.951692
C	-0.919435	0.528346	0.068275
C	-2.362430	1.581169	1.743445
C	-2.344277	0.069760	-0.092141
C	-3.162402	0.671197	0.856657
C	-1.134337	3.039417	0.079502
C	-2.849673	-0.835042	-1.008928
C	-4.515337	0.372810	0.879590
C	-4.210104	-1.144476	-0.998028
C	-5.025898	-0.529828	-0.047798
C	1.202066	-0.620890	0.576720
C	-4.777524	-2.103885	-2.002698
C	3.151205	0.081541	-0.262534
C	3.105798	-1.690729	1.100096
C	3.934544	0.997412	-1.165275
C	3.945909	0.475687	-2.584693
H	-0.196990	1.882925	1.617726
H	-0.466112	0.776110	-0.891808
H	-2.871793	2.522321	1.959619
H	-2.172232	1.099948	2.706990
H	-0.224345	3.160479	-0.510781
H	-1.258060	3.936368	0.687315
H	-1.976433	2.993864	-0.614580
H	-0.585980	-1.160028	1.307965
H	-2.195405	-1.299353	-1.739452
H	-5.174426	0.832374	1.606452
H	-4.189714	-3.021010	-2.055127
H	-5.803619	-2.377760	-1.760803
H	-4.781246	-1.671383	-3.005003
H	4.953442	1.089430	-0.786143
H	4.497586	1.153401	-3.236059
H	2.933901	0.361299	-2.973592
H	4.437016	-0.495553	-2.623923
H	4.750138	-2.752197	1.657887
H	3.253030	-3.308673	2.329432
H	-6.084421	-0.761801	-0.034245

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	1.390650
N2	H30	1.008607
N2	C17	1.337998
N2	C8	1.449529
N3	C19	1.318547
N3	C17	1.341479
N4	C20	1.328551
N4	C17	1.333545
N5	C20	1.346221
N5	C19	1.318054
N6	C20	1.333458
N6	H40	1.004829
N6	H41	1.005056
C7	C9	1.541437
C7	C12	1.522247
C7	C8	1.549767
C7	H23	1.091484
C8	C10	1.505393
C8	H24	1.090251
C9	H26	1.093695
C9	H25	1.091764
C9	C11	1.501465
C10	C13	1.383687
C10	C11	1.389702
C11	C14	1.385638
C12	H28	1.090534
C12	H29	1.092223
C12	H27	1.091410
C13	C15	1.395221
C13	H31	1.085042
C14	H32	1.083479
C14	C16	1.391214
C15	C16	1.395080
C15	C18	1.500598
C16	H42	1.083728
C18	H33	1.090591
C18	H35	1.091644
C18	H34	1.089216
C19	C21	1.505783
C21	C22	1.512307
C21	H36	1.091037
C22	H37	1.089918
C22	H38	1.090178
C22	H39	1.089051

Solvation input


CPCM Dielectric	-0.03111681Eh
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	-995.53178254	Eh
Nuclear Repulsion	1785.12559058	Eh
Electronic Energy	-2780.65737312	Eh
One Electron Energy	-4901.41631227	Eh
Two Electron Energy	2120.75893915	Eh
Potential Energy	-1986.76611786	Eh
Kinetic Energy	991.23433531	Eh
Virial Ratio	2.00433545
Dispersion correction	-0.018442210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.49799	15.27981	-0.21818
y	0.49227	-1.97106	-1.47879
z	-5.01974	5.57723	0.55749
μ [Debye]			4.05511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53178254	Eh
Final Single Point Energy	-995.55022475
CPCM Dielectric	-0.03111681	Eh
Nuclear Repulsion	1785.12559058	Eh
Dispersion correction	-0.018442210	Eh

Report data

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