/YGG YGG-H_ct_080_OptFreq

Title:	/YGG YGG-H_ct_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303930
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_ct_080_OptFreq
N	-0.314746	-2.991880	-1.986056
H	-0.592264	-3.627932	-1.257770
C	0.391732	-3.528800	-3.147363
C	1.888897	-3.293842	-2.918111
H	0.214520	-4.598676	-3.209584
H	0.035931	-3.042837	-4.055687
O	2.623123	-4.097501	-2.421920
C	-0.347481	-1.660753	-1.767109
C	-0.784178	-1.195439	-0.375943
O	0.048042	-0.852350	-2.595460
N	0.025170	-0.066762	0.045402
H	-0.730940	-2.012712	0.347470
H	-1.823563	-0.870232	-0.418093
H	-0.387043	0.851053	-0.033606
C	1.377267	-0.046980	-0.007504
C	2.134051	-1.381529	0.065005
O	2.040991	0.972218	-0.022473
H	1.644089	-2.208870	-0.438506
O	2.327959	-2.043661	-3.199856
H	1.564035	-1.464300	-3.397017
N	3.424776	-1.143819	-0.648443
H	3.331086	-1.361773	-1.649962
H	3.643726	-0.144486	-0.527074
H	4.155590	-1.735244	-0.239700
C	2.411868	-1.752187	1.532893
H	1.463337	-2.057212	1.980885
H	2.743527	-0.858005	2.065114
C	3.453931	-2.839584	1.634987
C	4.702806	-2.574548	2.189465
C	3.212622	-4.119634	1.126106
C	5.685491	-3.555754	2.249079
H	4.913233	-1.592742	2.601902
C	4.179367	-5.103456	1.173853
H	2.250792	-4.358245	0.682942
C	5.424761	-4.825088	1.742469
H	6.648430	-3.333093	2.695956
H	3.993406	-6.094457	0.780291
O	6.327857	-5.830322	1.765587
H	7.140192	-5.548147	2.194034

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	1.461516
N1	C8	1.349410
N1	H2	1.005972
C3	C4	1.532731
C3	H6	1.089866
C3	H5	1.086237
C4	O19	1.354662
C4	O7	1.196311
C8	C9	1.530544
C8	O10	1.223160
C9	N11	1.451374
C9	H12	1.092747
C9	H13	1.089889
N11	C15	1.353276
N11	H14	1.009230
C15	C16	1.535904
C15	O17	1.216354
C16	C25	1.539242
C16	N21	1.493816
C16	H18	1.085394
O19	H20	0.978832
N21	H23	1.030212
N21	H22	1.029234
N21	H24	1.025155
C25	C28	1.509553
C25	H26	1.092451
C25	H27	1.092162
C28	C30	1.398470
C28	C29	1.391898
C29	C31	1.389960
C29	H32	1.085508
C30	C33	1.380138
C30	H34	1.085563
C31	C35	1.391346
C31	H36	1.084679
C33	C35	1.397075
C33	H37	1.082384
C35	O38	1.351522
O38	H39	0.960769

Total SCF energy

	Value	Units
Total Energy	-1047.12930295	Eh
Nuclear Repulsion	1796.64896901	Eh
Electronic Energy	-2843.77827196	Eh
One Electron Energy	-4975.79882988	Eh
Two Electron Energy	2132.02055792	Eh
Potential Energy	-2089.11115752	Eh
Kinetic Energy	1041.98185457	Eh
Virial Ratio	2.00494006
Dispersion correction	-0.087482227	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36997	1.12938	-1.24059
y	-0.05924	0.36923	0.30999
z	3.84184	-3.56517	0.27667
μ [Debye]			3.32549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12930295	Eh
Final Single Point Energy	-1047.22261741
Nuclear Repulsion	1796.64896901	Eh
Zero point vibrational energy	0.32494587	Eh
Dispersion correction	-0.087482227	Eh


Total enthalpy	-1046.8746851	Eh
Final Gibbs free energy	-1046.93741807	Eh

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