/AAA AAA-H_ct_002_OptFreq

Title:	/AAA AAA-H_ct_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304278
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_002_OptFreq
N	3.454368	1.308903	1.217948
H	3.378478	2.222013	1.661033
C	2.122351	0.823540	0.697633
H	1.613447	0.243489	1.460874
C	1.298918	2.038308	0.288619
C	2.517010	0.019021	-0.548718
H	1.860130	2.657580	-0.415330
H	0.375356	1.721088	-0.189339
H	1.032803	2.627038	1.168761
O	3.544404	0.372216	-1.119461
N	1.725145	-0.952460	-1.033272
H	2.080869	-1.309672	-1.908301
C	0.746405	-1.821664	-0.357850
H	0.450410	-2.533034	-1.129684
C	1.347670	-2.599579	0.807977
C	-0.502702	-1.051131	0.098684
H	2.237622	-3.139070	0.482435
H	1.605649	-1.936496	1.633200
H	0.622615	-3.321085	1.186970
O	-0.479739	-0.363168	1.105916
H	3.887606	0.657250	1.869660
H	4.039996	1.356340	0.357230
N	-1.599478	-1.227967	-0.663128
H	-1.502754	-1.724252	-1.530699
C	-2.850479	-0.525459	-0.421176
H	-3.527344	-0.820107	-1.227907
C	-3.502746	-0.897216	0.911244
C	-2.647315	0.977678	-0.606146
H	-2.888742	-0.574093	1.748902
H	-4.481923	-0.428385	0.986627
H	-3.628799	-1.979006	0.959269
O	-1.660928	1.490344	-1.066768
O	-3.736341	1.662674	-0.243494
H	-3.578700	2.597148	-0.433209

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	1.510157
N1	H22	1.042135
N1	H21	1.018369
N1	H2	1.017769
C3	C6	1.535056
C3	C5	1.523481
C3	H4	1.085348
C5	H7	1.092703
C5	H9	1.091820
C5	H8	1.087216
C6	N11	1.343733
C6	O10	1.227205
N11	C13	1.472971
N11	H12	1.009859
C13	C16	1.537014
C13	C15	1.525065
C13	H14	1.090591
C15	H19	1.090831
C15	H17	1.090432
C15	H18	1.089599
C16	N23	1.347051
C16	O20	1.219974
N23	C25	1.455013
N23	H24	1.004158
C25	C27	1.529378
C25	C28	1.528041
C25	H26	1.093517
C27	H31	1.090168
C27	H30	1.088243
C27	H29	1.087695
C28	O33	1.336680
C28	O32	1.203311
O33	H34	0.966480

Total SCF energy

	Value	Units
Total Energy	-819.34404239	Eh
Nuclear Repulsion	1237.78933061	Eh
Electronic Energy	-2057.13337300	Eh
One Electron Energy	-3558.05939433	Eh
Two Electron Energy	1500.92602133	Eh
Potential Energy	-1634.58745157	Eh
Kinetic Energy	815.24340918	Eh
Virial Ratio	2.00502995
Dispersion correction	-0.063311328	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.43103	-1.06549	2.36554
y	-3.28199	3.39412	0.11213
z	7.02633	-5.90236	1.12397
μ [Debye]			6.66304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34404239	Eh
Final Single Point Energy	-819.41127901
Nuclear Repulsion	1237.78933061	Eh
Zero point vibrational energy	0.29401778	Eh
Dispersion correction	-0.063311328	Eh


Total enthalpy	-819.09758402	Eh
Final Gibbs free energy	-819.15541547	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License