/AAA AAA-H_ct_015_OptFreq

Title:	/AAA AAA-H_ct_015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304265
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_ct_015_OptFreq
N	1.870947	-2.082275	-0.534457
H	0.901949	-1.810807	-0.767325
C	2.377395	-1.035123	0.415879
H	1.628824	-0.943147	1.196642
C	3.736327	-1.424181	0.972973
C	2.485373	0.203891	-0.485863
H	4.465270	-1.532842	0.169319
H	4.087687	-0.642361	1.646692
H	3.673988	-2.353790	1.542236
O	3.134087	0.081233	-1.507390
N	1.908438	1.365301	-0.099218
H	2.047905	2.104185	-0.775775
C	0.716049	1.487629	0.729291
H	0.892500	0.987094	1.685537
C	0.451056	2.962126	1.008672
C	-0.446568	0.712474	0.073766
H	1.345357	3.418596	1.431782
H	0.187463	3.499827	0.095069
H	-0.349496	3.089145	1.738236
O	-0.230546	-0.374052	-0.467990
H	2.445103	-2.029899	-1.382740
H	1.905938	-3.021932	-0.145391
N	-1.674381	1.222308	0.157369
H	-1.813933	2.105235	0.614181
C	-2.844696	0.505254	-0.351458
H	-3.713946	1.011526	0.076758
C	-2.936932	0.523017	-1.869887
C	-2.895759	-0.917264	0.207283
H	-2.077796	0.021875	-2.312298
H	-3.837944	0.001792	-2.188756
H	-2.979074	1.552659	-2.226261
O	-3.240649	-1.879707	-0.413781
O	-2.575102	-0.951993	1.518186
H	-2.729529	-1.856430	1.820998

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	1.502050
N1	H2	1.032899
N1	H21	1.025662
N1	H22	1.017621
C3	C6	1.536214
C3	C5	1.519347
C3	H4	1.085545
C5	H9	1.091842
C5	H7	1.090424
C5	H8	1.090226
C6	N11	1.353226
C6	O10	1.216303
N11	C13	1.457115
N11	H12	1.011499
C13	C16	1.543456
C13	C15	1.523948
C13	H14	1.093653
C15	H18	1.092371
C15	H19	1.090542
C15	H17	1.089569
C16	N23	1.332083
C16	O20	1.233168
N23	C25	1.463799
N23	H24	1.003849
C25	C28	1.529169
C25	C27	1.521332
C25	H26	1.093287
C27	H31	1.090386
C27	H30	1.088658
C27	H29	1.088570
C28	O33	1.349998
C28	O32	1.196230
O33	H34	0.966203

Total SCF energy

	Value	Units
Total Energy	-819.35378703	Eh
Nuclear Repulsion	1234.92897890	Eh
Electronic Energy	-2054.28276593	Eh
One Electron Energy	-3551.33904518	Eh
Two Electron Energy	1497.05627925	Eh
Potential Energy	-1634.61224986	Eh
Kinetic Energy	815.25846283	Eh
Virial Ratio	2.00502334
Dispersion correction	-0.063149508	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.91132	-4.48837	1.42295
y	3.55630	-3.83969	-0.28339
z	2.79321	-1.34203	1.45118
μ [Debye]			5.21596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35378703	Eh
Final Single Point Energy	-819.42055633
Nuclear Repulsion	1234.9289789	Eh
Zero point vibrational energy	0.29433995	Eh
Dispersion correction	-0.063149508	Eh


Total enthalpy	-819.10673611	Eh
Final Gibbs free energy	-819.16458182	Eh

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