/YGG YGG-H_ct_101_OptFreq

Title:	/YGG YGG-H_ct_101_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303910
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_101_OptFreq
N	-1.893592	-2.115998	-1.626919
H	-2.411002	-1.259079	-1.734572
C	-1.964746	-3.108336	-2.695398
C	-0.957325	-2.759996	-3.785019
H	-1.712982	-4.082424	-2.286248
H	-2.975534	-3.117377	-3.099703
O	0.095933	-3.310547	-3.939037
C	-1.062148	-2.244513	-0.592232
C	-0.968503	-1.078988	0.386714
O	-0.364250	-3.250098	-0.418110
N	-0.051351	-0.036215	-0.048853
H	-0.707483	-1.493100	1.364137
H	-1.947019	-0.612719	0.498746
H	-0.412842	0.903794	0.022766
C	1.327007	0.005620	-0.038716
C	2.208288	-1.238271	-0.250738
O	1.898810	1.067512	0.007142
H	3.199239	-0.893383	0.039168
O	-1.378994	-1.714593	-4.515165
H	-0.692260	-1.503423	-5.163995
N	1.881386	-2.416131	0.633254
H	2.597998	-3.130722	0.508145
H	1.869206	-2.165596	1.620102
H	0.948131	-2.853611	0.342372
C	2.228979	-1.715957	-1.713287
H	1.295646	-2.222416	-1.954009
H	3.020708	-2.466232	-1.804128
C	2.472998	-0.592103	-2.687216
C	1.401461	0.089178	-3.261065
C	3.762641	-0.196113	-3.019458
C	1.603884	1.135480	-4.142708
H	0.385855	-0.199823	-3.012216
C	3.984956	0.850401	-3.902025
H	4.616130	-0.714581	-2.594222
C	2.903490	1.520469	-4.467170
H	0.773500	1.669012	-4.588472
H	4.998540	1.142850	-4.154852
O	3.046377	2.547349	-5.340181
H	3.976865	2.732346	-5.489674

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	1.459947
N1	C8	1.333564
N1	H2	1.006783
C3	C4	1.524307
C3	H6	1.088686
C3	H5	1.086111
C4	O19	1.343051
C4	O7	1.198407
C8	C9	1.524976
C8	O10	1.236358
C9	N11	1.455425
C9	H12	1.093150
C9	H13	1.089702
N11	C15	1.379030
N11	H14	1.009664
C15	C16	1.539115
C15	O17	1.206928
C16	C25	1.538721
C16	N21	1.508529
C16	H18	1.088567
O19	H20	0.968079
N21	H24	1.070965
N21	H22	1.019718
N21	H23	1.018226
C25	C28	1.507027
C25	H27	1.094532
C25	H26	1.088833
C28	C29	1.393427
C28	C30	1.389378
C29	C31	1.383119
C29	H32	1.084852
C30	C33	1.386917
C30	H34	1.085393
C31	C35	1.393724
C31	H36	1.083005
C33	C35	1.392102
C33	H37	1.084804
C35	O38	1.355377
O38	H39	0.960406

Total SCF energy

	Value	Units
Total Energy	-1047.11240668	Eh
Nuclear Repulsion	1806.41117097	Eh
Electronic Energy	-2853.52357765	Eh
One Electron Energy	-4996.89535727	Eh
Two Electron Energy	2143.37177962	Eh
Potential Energy	-2089.08262304	Eh
Kinetic Energy	1041.97021636	Eh
Virial Ratio	2.00493506
Dispersion correction	-0.085805310	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22831	-1.00821	-0.77989
y	-3.57527	2.14931	-1.42596
z	6.68377	-3.67577	3.00800
μ [Debye]			8.69045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11240668	Eh
Final Single Point Energy	-1047.20348855
Nuclear Repulsion	1806.41117097	Eh
Zero point vibrational energy	0.32410981	Eh
Dispersion correction	-0.085805310	Eh


Total enthalpy	-1046.85669901	Eh
Final Gibbs free energy	-1046.92042032	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License