7_TMU_hess

Title:	7_TMU_hess
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292081
Program:	Orca 5.0.3 - RELEASE
Author:	Mulks, Florian
Formula:	C10H25N4O
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

40
7_TMU_hess
C	-1.793600	1.871573	2.301398
N	-1.977873	1.243021	1.006019
C	-2.197345	2.209637	-0.051975
C	-1.161018	0.128977	0.782961
N	-1.442320	-0.795191	-0.245044
C	-2.478444	-1.744935	0.104705
C	-1.482068	-0.419711	-1.644471
O	0.261923	0.666532	0.571930
C	1.242419	-0.029962	0.079740
N	2.066161	0.613982	-0.736354
C	1.702135	1.878791	-1.356382
C	3.465996	0.245250	-0.887089
N	1.453474	-1.300252	0.410944
C	1.959275	-2.281341	-0.536017
C	1.006833	-1.846254	1.678283
H	-0.910868	2.519411	2.348637
H	-2.667527	2.479309	2.535478
H	-1.699633	1.112978	3.078734
H	-2.984877	2.893190	0.264010
H	-2.541383	1.734037	-0.964512
H	-1.311370	2.812056	-0.283161
H	-1.125410	-0.425577	1.720728
H	-3.487974	-1.322023	0.042748
H	-2.329041	-2.118867	1.117858
H	-2.428572	-2.597431	-0.573509
H	-1.212551	-1.289934	-2.245604
H	-0.767400	0.365813	-1.879080
H	-2.469280	-0.084024	-1.979715
H	0.627885	1.982734	-1.464201
H	2.079965	2.719599	-0.773539
H	2.148629	1.915093	-2.348165
H	4.064271	1.153113	-0.821544
H	3.782551	-0.421724	-0.090703
H	3.658129	-0.224096	-1.851470
H	1.274040	-3.129539	-0.542843
H	1.991255	-1.875823	-1.542916
H	2.950717	-2.638609	-0.258691
H	0.080353	-2.412136	1.568388
H	0.874931	-1.065089	2.421956
H	1.777313	-2.522476	2.047169

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	1.451565
C1	H16	1.095966
C1	H18	1.090205
C1	H17	1.089901
N2	C3	1.449781
N2	C4	1.399322
C3	H21	1.096042
C3	H19	1.089632
C3	H20	1.085026
C4	O8	1.535663
C4	N5	1.410678
C4	H22	1.090048
N5	C7	1.449469
N5	C6	1.448410
C6	H23	1.096286
C6	H25	1.090509
C6	H24	1.090241
C7	H28	1.095291
C7	H26	1.091462
C7	H27	1.087584
O8	C9	1.299510
C9	N13	1.329615
C9	N10	1.326357
N10	C12	1.455411
N10	C11	1.454885
C11	H30	1.090605
C11	H31	1.088259
C11	H29	1.084639
C12	H34	1.089602
C12	H32	1.089240
C12	H33	1.085952
N13	C14	1.454340
N13	C15	1.450433
C14	H35	1.090428
C14	H37	1.089728
C14	H36	1.085962
C15	H38	1.091176
C15	H40	1.089492
C15	H39	1.086585

Solvation input


CPCM Dielectric	-0.06474852Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
O	1.8240
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-688.73433929	Eh
Nuclear Repulsion	1222.00179755	Eh
Electronic Energy	-1910.73613684	Eh
One Electron Energy	-3343.68418593	Eh
Two Electron Energy	1432.94804909	Eh
Potential Energy	-1372.09199116	Eh
Kinetic Energy	683.35765187	Eh
Virial Ratio	2.00786804
Dispersion correction	-0.026574644	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.46100	3.10646	1.64546
y	-1.16357	0.53599	-0.62757
z	-2.64227	2.21668	-0.42559
μ [Debye]			4.60515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-688.73433929	Eh
CPCM Dielectric	-0.06474852	Eh
Nuclear Repulsion	1222.00179755	Eh
Zero point vibrational energy	0.37468296	Eh
Dispersion correction	-0.026574644	Eh

Report data

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