/YGG YGG-H_cc_051_OptFreq

Title:	/YGG YGG-H_cc_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304106
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_cc_051_OptFreq
N	-1.111592	-2.733952	-2.284262
H	-0.779449	-3.082667	-3.170697
C	-1.978382	-3.593599	-1.515985
C	-1.206477	-4.478652	-0.542612
H	-2.711458	-3.022184	-0.941925
H	-2.552415	-4.224960	-2.192889
O	-0.052409	-4.309539	-0.236422
C	-0.376678	-1.716663	-1.787765
C	-0.773131	-1.187706	-0.401386
O	0.558249	-1.233894	-2.412897
N	0.024598	-0.056361	0.007629
H	-0.698750	-1.999594	0.322691
H	-1.817642	-0.875039	-0.422451
H	-0.390369	0.860686	-0.061146
C	1.375877	-0.034728	-0.009369
C	2.138956	-1.364951	-0.024271
O	2.037042	0.985777	-0.005942
H	1.528297	-2.240044	-0.229084
O	-1.986024	-5.438841	-0.052674
H	-1.480089	-5.965558	0.581484
N	3.066232	-1.207303	-1.191003
H	3.795574	-1.923880	-1.164030
H	2.505278	-1.258511	-2.050259
H	3.486798	-0.274455	-1.124903
C	2.953829	-1.578848	1.254067
H	2.248901	-1.797710	2.059068
H	3.462930	-0.648474	1.511891
C	3.948233	-2.700961	1.069024
C	3.522396	-4.020532	0.918813
C	5.314585	-2.431307	0.978156
C	4.432054	-5.041816	0.691235
H	2.465854	-4.262302	0.982993
C	6.234984	-3.442080	0.750150
H	5.671024	-1.414107	1.109156
C	5.794523	-4.755373	0.607291
H	4.085650	-6.064645	0.585854
H	7.295874	-3.233905	0.692932
O	6.733688	-5.705674	0.388122
H	6.329939	-6.575909	0.342612

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	1.442417
N1	C8	1.349624
N1	H2	1.008805
C3	C4	1.525323
C3	H5	1.092456
C3	H6	1.089188
C4	O19	1.330299
C4	O7	1.205912
C8	C9	1.535909
C8	O10	1.223905
C9	N11	1.443470
C9	H13	1.090508
C9	H12	1.090405
N11	C15	1.351559
N11	H14	1.008912
C15	C16	1.533625
C15	O17	1.215969
C16	C25	1.530986
C16	N21	1.498652
C16	H18	1.086573
O19	H20	0.967242
N21	H23	1.027430
N21	H24	1.025403
N21	H22	1.022815
C25	C28	1.510701
C25	H26	1.092177
C25	H27	1.091445
C28	C30	1.395668
C28	C29	1.394693
C29	C31	1.386467
C29	H32	1.085750
C30	C33	1.385923
C30	H34	1.085774
C31	C35	1.394782
C31	H36	1.085025
C33	C35	1.392535
C33	H37	1.082635
C35	O38	1.353934
O38	H39	0.960413

Total SCF energy

	Value	Units
Total Energy	-1047.14331430	Eh
Nuclear Repulsion	1742.46505437	Eh
Electronic Energy	-2789.60836868	Eh
One Electron Energy	-4868.82080701	Eh
Two Electron Energy	2079.21243833	Eh
Potential Energy	-2089.14329278	Eh
Kinetic Energy	1041.99997848	Eh
Virial Ratio	2.00493602
Dispersion correction	-0.084686196	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18360	-0.68537	-1.86897
y	0.10004	-0.92851	-0.82848
z	0.69875	-1.49987	-0.80112
μ [Debye]			5.58109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1433143	Eh
Final Single Point Energy	-1047.23296531
Nuclear Repulsion	1742.46505437	Eh
Zero point vibrational energy	0.32505692	Eh
Dispersion correction	-0.084686196	Eh


Total enthalpy	-1046.88501126	Eh
Final Gibbs free energy	-1046.94862688	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License