indaziflam_CONF67_water

Title:	indaziflam_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371552
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_CONF67_water
F	3.132206	1.492754	-2.069368
N	0.119955	0.379090	1.566807
N	1.593082	0.254603	-0.197946
N	1.776461	-1.181645	1.675702
N	3.336984	-1.327877	-0.105387
N	3.474447	-2.706566	1.710845
C	-1.577329	2.145434	1.900902
C	-0.791437	1.285306	0.887190
C	-2.856266	1.335805	2.191952
C	-1.888628	0.529279	0.172995
C	-3.054257	0.544870	0.930769
C	-1.914640	3.499930	1.293194
C	-1.828584	-0.147689	-1.034335
C	-4.179621	-0.122935	0.474829
C	-2.952538	-0.829517	-1.502369
C	-4.118874	-0.803444	-0.736152
C	1.183972	-0.200097	0.994465
C	-2.901436	-1.595879	-2.791653
C	2.665146	-0.348360	-0.674990
C	2.840600	-1.714725	1.085877
C	3.154192	0.099857	-2.027493
C	2.290818	-0.449374	-3.137928
H	-0.988048	2.301722	2.806272
H	-0.203954	1.906990	0.213445
H	-3.705345	1.978838	2.431866
H	-2.720828	0.665891	3.046522
H	-2.495061	3.395210	0.374284
H	-1.011548	4.061447	1.052141
H	-2.503830	4.100531	1.986582
H	-0.219031	-0.062199	2.409507
H	-0.917896	-0.143557	-1.623105
H	-5.100661	-0.112992	1.045307
H	-2.219557	-1.135532	-3.506353
H	-2.551401	-2.617261	-2.627442
H	-3.883848	-1.664331	-3.258084
H	4.189272	-0.218103	-2.157183
H	2.318260	-1.538536	-3.127232
H	2.657247	-0.117572	-4.108933
H	1.253004	-0.135020	-3.027376
H	4.292395	-3.123296	1.301744
H	3.160689	-3.027134	2.610514
H	-4.999608	-1.320756	-1.098819

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	1.393700
N2	C17	1.339838
N2	C8	1.453871
N2	H30	1.009847
N3	C17	1.340137
N3	C19	1.319264
N4	C17	1.333628
N4	C20	1.328330
N5	C20	1.347278
N5	C19	1.317295
N6	C20	1.332702
N6	H40	1.005021
N6	H41	1.005292
C7	C12	1.522415
C7	H23	1.091500
C7	C9	1.541392
C7	C8	1.544363
C8	H24	1.088834
C8	C10	1.511780
C9	H26	1.094266
C9	H25	1.091781
C9	C11	1.501786
C10	C11	1.390380
C10	C13	1.385473
C11	C14	1.385745
C12	H29	1.090254
C12	H28	1.090405
C12	H27	1.091902
C13	H31	1.084444
C13	C15	1.395427
C14	C16	1.390416
C14	H32	1.083448
C15	C18	1.500725
C15	C16	1.395746
C16	H42	1.083896
C18	H33	1.089805
C18	H34	1.092113
C18	H35	1.089668
C19	C21	1.506429
C21	H36	1.090554
C21	C22	1.510012
C22	H37	1.089560
C22	H38	1.089593
C22	H39	1.089999

Solvation input


CPCM Dielectric	-0.03247770Eh
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	-995.53006503	Eh
Nuclear Repulsion	1818.80472630	Eh
Electronic Energy	-2814.33479134	Eh
One Electron Energy	-4968.75735852	Eh
Two Electron Energy	2154.42256718	Eh
Potential Energy	-1986.76200299	Eh
Kinetic Energy	991.23193796	Eh
Virial Ratio	2.00433615
Dispersion correction	-0.019257966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33163	16.78445	-0.54718
y	1.22275	-2.59735	-1.37460
z	-2.80028	3.74588	0.94560
μ [Debye]			4.46307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53006503	Eh
Final Single Point Energy	-995.549323
CPCM Dielectric	-0.0324777	Eh
Nuclear Repulsion	1818.8047263	Eh
Dispersion correction	-0.019257966	Eh

Report data

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