/AAA AAA-H_tc_031_OptFreq

Title:	/AAA AAA-H_tc_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304214
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_031_OptFreq
N	-3.360323	0.864412	-1.048983
H	-3.353393	0.129938	-1.760145
C	-3.557339	0.206589	0.299462
H	-3.632524	1.014762	1.027228
C	-4.787464	-0.675745	0.293078
C	-2.233339	-0.570393	0.412835
H	-4.662734	-1.491697	-0.420167
H	-4.927010	-1.109100	1.283571
H	-5.684557	-0.104605	0.046298
O	-2.013879	-1.422551	-0.420604
N	-1.357582	-0.133132	1.353113
H	-1.676867	0.648793	1.900819
C	0.070272	-0.098347	1.048972
H	0.549645	0.327059	1.930672
C	0.659842	-1.486196	0.783314
C	0.269357	0.901429	-0.115734
H	0.230752	-2.188804	1.496471
H	0.431192	-1.835152	-0.219930
H	1.737090	-1.486627	0.932052
O	-0.709916	1.392322	-0.692801
H	-4.085224	1.544370	-1.267455
H	-2.406712	1.293938	-1.053604
N	1.497771	1.275261	-0.497303
H	1.467547	1.881018	-1.303366
C	2.838806	0.914153	-0.035912
H	3.484584	1.661143	-0.506701
C	3.077877	1.007180	1.466509
C	3.338482	-0.411735	-0.614432
H	2.650191	0.170640	2.015360
H	4.150083	0.985831	1.652002
H	2.675962	1.945478	1.849787
O	4.125417	-1.124837	-0.059551
O	2.838656	-0.649983	-1.837769
H	3.246292	-1.463612	-2.164947

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	1.513225
N1	H22	1.045891
N1	H2	1.022375
N1	H21	1.017622
C3	C6	1.539328
C3	C5	1.513857
C3	H4	1.090156
C5	H9	1.091731
C5	H7	1.090896
C5	H8	1.090113
C6	N11	1.357303
C6	O10	1.212005
N11	C13	1.460301
N11	H12	1.006644
C13	C16	1.547814
C13	C15	1.531108
C13	H14	1.090029
C15	H17	1.089206
C15	H19	1.087468
C15	H18	1.086531
C16	N23	1.339532
C16	O20	1.238127
N23	C25	1.463440
N23	H24	1.008758
C25	C28	1.530471
C25	C27	1.524165
C25	H26	1.093922
C27	H31	1.090340
C27	H30	1.088342
C27	H29	1.088096
C28	O33	1.342811
C28	O32	1.198196
O33	H34	0.967060

Total SCF energy

	Value	Units
Total Energy	-819.33858718	Eh
Nuclear Repulsion	1230.37786343	Eh
Electronic Energy	-2049.71645061	Eh
One Electron Energy	-3542.64457852	Eh
Two Electron Energy	1492.92812791	Eh
Potential Energy	-1634.58011533	Eh
Kinetic Energy	815.24152815	Eh
Virial Ratio	2.00502558
Dispersion correction	-0.064577551	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.80931	6.26275	-3.54656
y	1.89061	0.07902	1.96963
z	5.26773	-5.52704	-0.25931
μ [Debye]			10.33258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33858718	Eh
Final Single Point Energy	-819.40672047
Nuclear Repulsion	1230.37786343	Eh
Zero point vibrational energy	0.29465131	Eh
Dispersion correction	-0.064577551	Eh


Total enthalpy	-819.09295224	Eh
Final Gibbs free energy	-819.15063222	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License