indaziflam_CONF11_water

Title:	indaziflam_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371580
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_CONF11_water
F	3.275501	2.113832	-1.473104
N	-0.067872	-0.272622	1.141795
N	1.714378	0.268911	-0.220330
N	1.836936	-1.489482	1.362471
N	3.700695	-0.984982	-0.014613
N	3.773958	-2.687565	1.508666
C	-1.445421	1.737592	1.668071
C	-0.967585	0.717921	0.613611
C	-2.814662	2.201601	1.147886
C	-2.260228	0.153459	0.078609
C	-3.313573	1.006529	0.386159
C	-0.451630	2.851115	1.928899
C	-2.465874	-1.012337	-0.637590
C	-4.597312	0.684386	-0.021987
C	-3.754168	-1.348253	-1.057076
C	-4.807098	-0.490735	-0.735832
C	1.191313	-0.497737	0.747091
C	-3.999231	-2.593338	-1.858207
C	2.959110	-0.030349	-0.539367
C	3.080206	-1.698011	0.944811
C	3.595464	0.768949	-1.646517
C	3.117842	0.312639	-3.004952
H	-1.616341	1.180775	2.596914
H	-0.442598	1.242171	-0.188087
H	-2.696100	3.057580	0.474043
H	-3.484148	2.519369	1.948544
H	-0.817962	3.538601	2.692680
H	-0.265678	3.429706	1.021874
H	0.506047	2.458050	2.274913
H	-0.419120	-0.870292	1.875478
H	-1.635252	-1.671516	-0.867203
H	-5.434689	1.328341	0.218789
H	-5.004551	-2.982298	-1.698788
H	-3.895889	-2.398565	-2.927922
H	-3.288987	-3.380227	-1.605371
H	4.680188	0.675779	-1.574263
H	3.362493	-0.738980	-3.153261
H	3.607804	0.881837	-3.794966
H	2.038922	0.428200	-3.106545
H	4.738459	-2.829886	1.264253
H	3.385518	-3.204783	2.278225
H	-5.812567	-0.750467	-1.046053

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	1.393255
N2	C17	1.338662
N2	H30	1.009394
N2	C8	1.438623
N3	C19	1.319355
N3	C17	1.340615
N4	C20	1.328023
N4	C17	1.333821
N5	C19	1.317816
N5	C20	1.346815
N6	H40	1.005115
N6	H41	1.005297
N6	C20	1.333582
C7	H23	1.096361
C7	C12	1.515119
C7	C9	1.536463
C7	C8	1.542706
C8	H24	1.092323
C8	C10	1.508566
C9	H25	1.095820
C9	C11	1.502444
C9	H26	1.090982
C10	C13	1.383586
C10	C11	1.389910
C11	C14	1.385043
C12	H27	1.090962
C12	H28	1.091806
C12	H29	1.091499
C13	H31	1.084976
C13	C15	1.395890
C14	H32	1.083444
C14	C16	1.390861
C15	C18	1.500701
C15	C16	1.395420
C16	H42	1.083820
C18	H34	1.092202
C18	H33	1.089666
C18	H35	1.089755
C19	C21	1.506521
C21	H36	1.091113
C21	C22	1.510525
C22	H39	1.089837
C22	H38	1.090033
C22	H37	1.089840

Solvation input


CPCM Dielectric	-0.03167367Eh
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	-995.53336514	Eh
Nuclear Repulsion	1786.64776027	Eh
Electronic Energy	-2782.18112540	Eh
One Electron Energy	-4904.36843944	Eh
Two Electron Energy	2122.18731403	Eh
Potential Energy	-1986.76372038	Eh
Kinetic Energy	991.23035524	Eh
Virial Ratio	2.00434108
Dispersion correction	-0.018272904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.68130	14.40541	-0.27589
y	-0.36511	-1.02740	-1.39251
z	-1.59147	2.26651	0.67504
μ [Debye]			3.99545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53336514	Eh
Final Single Point Energy	-995.55163804
CPCM Dielectric	-0.03167367	Eh
Nuclear Repulsion	1786.64776027	Eh
Dispersion correction	-0.018272904	Eh

Report data

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