/AAA AAA-H_tc_035_OptFreq

Title:	/AAA AAA-H_tc_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304211
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_035_OptFreq
N	3.909813	-1.744687	0.437861
H	3.188053	-1.815815	1.214145
C	3.362769	-0.587603	-0.351464
H	4.152626	0.151728	-0.479873
C	2.804241	-1.061260	-1.687215
C	2.236368	-0.059832	0.562143
H	1.991982	-1.774689	-1.530912
H	2.391681	-0.215725	-2.236921
H	3.586618	-1.511489	-2.300701
O	1.928236	-0.750150	1.534195
N	1.670888	1.078080	0.196647
H	1.934155	1.518517	-0.676486
C	0.354953	1.500131	0.670283
H	-0.032819	0.695627	1.287757
C	0.418098	2.800646	1.466054
C	-0.452158	1.714103	-0.616492
H	1.035437	2.667185	2.354548
H	0.836700	3.599936	0.853430
H	-0.583979	3.097692	1.780002
O	0.101611	2.238288	-1.567221
H	3.949762	-2.604083	-0.105004
H	4.826747	-1.562513	0.838631
N	-1.763341	1.376734	-0.627056
H	-2.204061	1.536027	-1.521709
C	-2.388374	0.387947	0.227607
H	-2.291305	0.683053	1.276803
C	-3.875820	0.290989	-0.107051
C	-1.686902	-0.967891	0.097447
H	-4.017194	-0.036304	-1.139705
H	-4.369213	-0.421480	0.549835
H	-4.341451	1.268396	0.017709
O	-0.671649	-1.164450	-0.522413
O	-2.321254	-1.913469	0.796883
H	-1.832036	-2.741344	0.703716

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	1.503707
N1	H2	1.062362
N1	H21	1.017281
N1	H22	1.017139
C3	C6	1.543373
C3	C5	1.523330
C3	H4	1.089483
C5	H7	1.092326
C5	H9	1.091414
C5	H8	1.089638
C6	N11	1.322195
C6	O10	1.231410
N11	C13	1.460871
N11	H12	1.012747
C13	C16	1.533950
C13	C15	1.525968
C13	H14	1.085757
C15	H19	1.091310
C15	H18	1.090596
C15	H17	1.090110
C16	N23	1.353931
C16	O20	1.218735
N23	C25	1.448729
N23	H24	1.009957
C25	C28	1.532090
C25	C27	1.527708
C25	H26	1.094222
C27	H29	1.092466
C27	H31	1.089817
C27	H30	1.087450
C28	O33	1.336312
C28	O32	1.205654
O33	H34	0.966122

Total SCF energy

	Value	Units
Total Energy	-819.35142678	Eh
Nuclear Repulsion	1234.15391160	Eh
Electronic Energy	-2053.50533838	Eh
One Electron Energy	-3550.71815211	Eh
Two Electron Energy	1497.21281373	Eh
Potential Energy	-1634.59380055	Eh
Kinetic Energy	815.24237377	Eh
Virial Ratio	2.00504028
Dispersion correction	-0.062400373	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.65688	-0.21897	3.43791
y	-0.22098	-2.06045	-2.28143
z	0.25001	0.15000	0.40001
μ [Debye]			10.53670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35142678	Eh
Final Single Point Energy	-819.41780784
Nuclear Repulsion	1234.1539116	Eh
Zero point vibrational energy	0.29325404	Eh
Dispersion correction	-0.062400373	Eh


Total enthalpy	-819.10500864	Eh
Final Gibbs free energy	-819.16337893	Eh

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