indaziflam_CONF27_water

Title:	indaziflam_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371567
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_CONF27_water
F	3.264893	1.916187	-1.684866
N	0.001398	-0.053933	1.355424
N	1.646247	0.246543	-0.235923
N	1.826230	-1.402616	1.455031
N	3.569704	-1.113241	-0.125738
N	3.695541	-2.711985	1.501647
C	-1.563621	1.804035	1.865101
C	-0.930739	0.890310	0.794723
C	-2.931604	2.182494	1.276666
C	-2.134104	0.260581	0.133425
C	-3.273888	1.001763	0.414855
C	-0.702213	2.987587	2.258217
C	-2.192979	-0.871751	-0.662440
C	-4.498018	0.603231	-0.099506
C	-3.417926	-1.285055	-1.185482
C	-4.559772	-0.535707	-0.892578
C	1.183471	-0.410834	0.836325
C	-3.522222	-2.520299	-2.031816
C	2.835211	-0.152316	-0.647905
C	3.006742	-1.719934	0.937000
C	3.407892	0.540690	-1.856338
C	2.711623	0.122286	-3.128980
H	-1.745990	1.182555	2.750081
H	-0.389536	1.498078	0.066056
H	-2.844772	3.087183	0.664770
H	-3.676181	2.390387	2.046395
H	-1.196365	3.597243	3.015957
H	-0.500508	3.627384	1.396915
H	0.256125	2.670873	2.671778
H	-0.326937	-0.612785	2.129522
H	-1.296122	-1.444651	-0.874634
H	-5.399889	1.163779	0.116064
H	-4.099624	-2.334867	-2.938318
H	-2.540416	-2.886147	-2.329785
H	-4.024066	-3.327842	-1.495268
H	4.475463	0.324878	-1.916699
H	1.649754	0.365014	-3.098335
H	2.811134	-0.953270	-3.273537
H	3.160338	0.616912	-3.990409
H	4.618302	-2.937089	1.172768
H	3.353318	-3.159530	2.334248
H	-5.516201	-0.854011	-1.291503

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	1.393500
N2	H30	1.009627
N2	C17	1.339455
N2	C8	1.440437
N3	C19	1.320020
N3	C17	1.340157
N4	C17	1.334004
N4	C20	1.327650
N5	C19	1.317390
N5	C20	1.347002
N6	H40	1.005147
N6	H41	1.005305
N6	C20	1.333205
C7	H23	1.096670
C7	C12	1.515704
C7	C9	1.536510
C7	C8	1.543095
C8	C10	1.510616
C8	H24	1.092354
C9	H25	1.095636
C9	C11	1.501333
C9	H26	1.090916
C10	C13	1.385295
C10	C11	1.388402
C11	C14	1.386322
C12	H28	1.091726
C12	H27	1.090888
C12	H29	1.090758
C13	C15	1.394593
C13	H31	1.085170
C14	H32	1.083539
C14	C16	1.389229
C15	C16	1.396828
C15	C18	1.500995
C16	H42	1.084073
C18	H35	1.091722
C18	H34	1.089299
C18	H33	1.090653
C19	C21	1.506164
C21	H36	1.090837
C21	C22	1.509791
C22	H39	1.089982
C22	H37	1.089689
C22	H38	1.089780

Solvation input


CPCM Dielectric	-0.03205737Eh
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	-995.53352494	Eh
Nuclear Repulsion	1793.63785074	Eh
Electronic Energy	-2789.17137568	Eh
One Electron Energy	-4918.34175864	Eh
Two Electron Energy	2129.17038296	Eh
Potential Energy	-1986.76286744	Eh
Kinetic Energy	991.22934250	Eh
Virial Ratio	2.00434227
Dispersion correction	-0.018344512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.37664	14.95471	-0.42192
y	-0.07375	-1.31938	-1.39312
z	-0.88203	1.66114	0.77911
μ [Debye]			4.19652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.53352494	Eh
Final Single Point Energy	-995.55186945
CPCM Dielectric	-0.03205737	Eh
Nuclear Repulsion	1793.63785074	Eh
Dispersion correction	-0.018344512	Eh

Report data

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