/AAA AAA-H_tc_042_OptFreq

Title:	/AAA AAA-H_tc_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304204
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_tc_042_OptFreq
N	-3.472826	-1.021592	0.440798
H	-3.776956	-0.469320	1.246130
C	-3.404667	-0.095330	-0.754030
H	-3.121012	-0.714003	-1.605670
C	-4.730591	0.603281	-0.967764
C	-2.269840	0.842049	-0.293979
H	-4.966240	1.235860	-0.110848
H	-4.666590	1.238882	-1.851132
H	-5.536990	-0.115081	-1.127992
O	-2.464832	1.479187	0.717126
N	-1.104750	0.765982	-0.992575
H	-1.149783	0.183866	-1.813630
C	0.189403	0.687903	-0.312121
H	0.954778	0.776169	-1.081079
C	0.418503	1.792793	0.721999
C	0.267239	-0.693958	0.365388
H	0.287426	2.763389	0.245670
H	-0.276362	1.712996	1.552268
H	1.434312	1.731240	1.104826
O	-0.760052	-1.252082	0.766941
H	-4.109872	-1.802714	0.300611
H	-2.500782	-1.344712	0.649258
N	1.464700	-1.267453	0.573948
H	1.395856	-2.125271	1.101098
C	2.738211	-1.061807	-0.130078
H	3.433652	-1.740583	0.365337
C	2.668256	-1.410482	-1.610482
C	3.311188	0.338370	0.095981
H	2.022651	-0.725036	-2.158476
H	3.661089	-1.345616	-2.055367
H	2.296953	-2.428604	-1.731653
O	3.368919	1.192621	-0.745011
O	3.753680	0.487120	1.351152
H	4.131474	1.373580	1.436683

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.513348
N1	H22	1.045338
N1	H2	1.022770
N1	H21	1.017660
C3	C6	1.542128
C3	C5	1.513874
C3	H4	1.090187
C5	H9	1.091786
C5	H7	1.090867
C5	H8	1.090149
C6	N11	1.360609
C6	O10	1.210909
N11	C13	1.464222
N11	H12	1.007481
C13	C16	1.540979
C13	C15	1.530579
C13	H14	1.088525
C15	H17	1.089095
C15	H19	1.087296
C15	H18	1.085611
C16	N23	1.343989
C16	O20	1.236153
N23	C25	1.469617
N23	H24	1.009197
C25	C28	1.529673
C25	C27	1.522519
C25	H26	1.090785
C27	H31	1.090468
C27	H30	1.089884
C27	H29	1.089468
C28	O33	1.339171
C28	O32	1.200144
O33	H34	0.967396

Total SCF energy

	Value	Units
Total Energy	-819.33731282	Eh
Nuclear Repulsion	1230.95658307	Eh
Electronic Energy	-2050.29389589	Eh
One Electron Energy	-3543.66993049	Eh
Two Electron Energy	1493.37603460	Eh
Potential Energy	-1634.57585383	Eh
Kinetic Energy	815.23854101	Eh
Virial Ratio	2.00502770
Dispersion correction	-0.064374473	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.68297	6.89947	-2.78351
y	-3.08173	0.92805	-2.15369
z	-4.68760	4.25520	-0.43240
μ [Debye]			9.01291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33731282	Eh
Final Single Point Energy	-819.40554363
Nuclear Repulsion	1230.95658307	Eh
Zero point vibrational energy	0.29441289	Eh
Dispersion correction	-0.064374473	Eh


Total enthalpy	-819.09167656	Eh
Final Gibbs free energy	-819.14955674	Eh

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