/AAA AAA-H_tt_021_OptFreq

Title:	/AAA AAA-H_tt_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304172
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_tt_021_OptFreq
N	3.490653	-0.982895	-0.177454
H	3.430111	0.076463	-0.127352
C	2.044525	-1.364141	-0.006240
H	1.738739	-1.947584	-0.874350
C	1.833682	-2.137227	1.287944
C	1.335680	0.009520	0.002950
H	2.113874	-1.527965	2.150455
H	0.783297	-2.406934	1.396062
H	2.417463	-3.059552	1.285193
O	2.046038	1.013698	-0.011606
N	0.011262	-0.009711	0.041307
H	-0.460473	-0.900652	0.161810
C	-0.788714	1.182365	0.370074
H	-0.098287	1.942870	0.730170
C	-1.566753	1.691528	-0.833604
C	-1.599447	0.705437	1.581897
H	-0.872483	2.066436	-1.585642
H	-2.159823	0.902326	-1.302372
H	-2.229108	2.508341	-0.543287
O	-1.077012	0.614853	2.672848
H	4.077312	-1.344763	0.571017
H	3.882205	-1.267469	-1.071625
N	-2.857041	0.240206	1.333598
H	-3.173762	0.218920	0.379114
C	-3.370542	-0.788944	2.208428
H	-3.373072	-0.404936	3.230888
C	-4.780182	-1.201267	1.788997
C	-2.421283	-1.998134	2.157410
H	-4.782873	-1.583928	0.765816
H	-5.172323	-1.983629	2.439247
H	-5.447807	-0.342050	1.847856
O	-1.625310	-2.182309	1.268505
O	-2.535037	-2.886395	3.143500
H	-3.165041	-2.595913	3.811996

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	1.505307
N1	H2	1.062269
N1	H21	1.017510
N1	H22	1.016778
C3	C6	1.545798
C3	C5	1.522179
C3	H4	1.089737
C5	H7	1.092535
C5	H9	1.091555
C5	H8	1.089835
C6	N11	1.325113
C6	O10	1.230119
N11	C13	1.472785
N11	H12	1.015298
C13	C16	1.534035
C13	C15	1.520997
C13	H14	1.088451
C15	H18	1.092847
C15	H19	1.090954
C15	H17	1.090013
C16	N23	1.363684
C16	O20	1.212979
N23	C25	1.445047
N23	H24	1.005885
C25	C28	1.538127
C25	C27	1.527422
C25	H26	1.092196
C27	H29	1.092399
C27	H30	1.090271
C27	H31	1.089698
C28	O33	1.332036
C28	O32	1.207330
O33	H34	0.963417

Total SCF energy

	Value	Units
Total Energy	-819.34625503	Eh
Nuclear Repulsion	1233.09676748	Eh
Electronic Energy	-2052.44302251	Eh
One Electron Energy	-3548.37031969	Eh
Two Electron Energy	1495.92729719	Eh
Potential Energy	-1634.58983245	Eh
Kinetic Energy	815.24357742	Eh
Virial Ratio	2.00503246
Dispersion correction	-0.062667185	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.39500	2.07934	2.47434
y	-1.91586	0.63091	-1.28495
z	-5.41732	3.77880	-1.63852
μ [Debye]			8.21996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34625503	Eh
Final Single Point Energy	-819.41348354
Nuclear Repulsion	1233.09676748	Eh
Zero point vibrational energy	0.2933096	Eh
Dispersion correction	-0.062667185	Eh


Total enthalpy	-819.10036838	Eh
Final Gibbs free energy	-819.15835237	Eh

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