6_DMAP_hess

Title:	6_DMAP_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292111
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C12H22FN4
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
6_DMAP_hess
C	-1.984411	-2.413976	0.750864
N	-2.431422	-1.027302	0.664874
C	-1.881727	-0.279532	-0.386351
N	-2.407527	1.029585	-0.478346
C	-2.079627	1.771998	-1.685006
C	-2.258571	1.859629	0.706413
F	-2.080483	-0.894256	-1.607188
N	-0.372372	-0.281464	-0.237772
C	0.171039	-0.091536	0.985404
C	1.510243	0.038715	1.172339
C	2.401104	-0.016429	0.068602
N	3.716739	0.094037	0.214845
C	4.592806	0.004137	-0.940617
C	4.295821	0.283098	1.533909
C	1.793826	-0.200888	-1.200350
C	0.444312	-0.324602	-1.313429
C	-3.882704	-0.950866	0.802960
H	-2.441511	-3.049785	-0.013695
H	-0.904123	-2.506306	0.665828
H	-2.265934	-2.805639	1.726815
H	-2.667021	2.688680	-1.680535
H	-1.022714	2.063090	-1.742932
H	-2.344618	1.222940	-2.583807
H	-2.517800	1.317610	1.612566
H	-1.245170	2.264835	0.820495
H	-2.940572	2.704931	0.622713
H	-0.512686	-0.072329	1.820261
H	1.861208	0.174019	2.183494
H	4.487744	-0.956723	-1.446380
H	4.391354	0.801806	-1.657268
H	5.622948	0.099123	-0.614707
H	3.922623	1.193082	2.005574
H	4.084454	-0.563858	2.188672
H	5.372382	0.374037	1.439674
H	2.374939	-0.253188	-2.108013
H	-0.007252	-0.471877	-2.280865
H	-4.231707	0.075194	0.851576
H	-4.407944	-1.457400	-0.013303
H	-4.155845	-1.442687	1.734783

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	N2	1.459479
C1	H18	1.094415
C1	H20	1.088639
C1	H19	1.087556
N2	C17	1.459839
N2	C3	1.402283
C3	N8	1.516652
C3	N4	1.413760
C3	F7	1.381243
N4	C6	1.454240
N4	C5	1.454209
C5	H22	1.097796
C5	H21	1.088741
C5	H23	1.086061
C6	H25	1.097355
C6	H26	1.089342
C6	H24	1.087243
N8	C9	1.351861
N8	C16	1.351248
C9	C10	1.358447
C9	H27	1.079275
C10	C11	1.419475
C10	H28	1.078850
C11	C15	1.418820
C11	N12	1.328339
N12	C14	1.452931
N12	C13	1.452814
C13	H30	1.091076
C13	H29	1.090911
C13	H31	1.084635
C14	H33	1.091203
C14	H32	1.090787
C14	H34	1.084497
C15	C16	1.359882
C15	H35	1.079018
C16	H36	1.077744
C17	H38	1.094869
C17	H39	1.088480
C17	H37	1.084881

Solvation input


CPCM Dielectric	-0.06304694Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-787.57717767	Eh
Nuclear Repulsion	1363.80135914	Eh
Electronic Energy	-2151.37853681	Eh
One Electron Energy	-3761.40940851	Eh
Two Electron Energy	1610.03087170	Eh
Potential Energy	-1569.16762056	Eh
Kinetic Energy	781.59044289	Eh
Virial Ratio	2.00765968
Dispersion correction	-0.026876998	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.18443	-1.68762	2.49681
y	3.94113	-3.55706	0.38407
z	6.33518	-5.69470	0.64048
μ [Debye]			6.62419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-787.57717767	Eh
CPCM Dielectric	-0.06304694	Eh
Nuclear Repulsion	1363.80135914	Eh
Zero point vibrational energy	0.33478478	Eh
Dispersion correction	-0.026876998	Eh

Report data

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