/YGG YGG-H_cc_114_OptFreq

Title:	/YGG YGG-H_cc_114_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304045
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_114_OptFreq
N	-2.684756	-1.752653	-1.196470
H	-2.904162	-2.412688	-1.929857
C	-3.535844	-0.570484	-1.099943
C	-2.951006	0.502548	-2.011005
H	-4.537791	-0.850216	-1.417942
H	-3.579610	-0.201226	-0.079272
O	-2.170309	1.335378	-1.623616
C	-1.482638	-1.930785	-0.648666
C	-0.978833	-0.995142	0.450435
O	-0.774003	-2.888989	-0.996873
N	-0.006907	-0.017524	0.002201
H	-0.573743	-1.631586	1.239178
H	-1.800752	-0.448193	0.904706
H	-0.374788	0.916387	-0.119412
C	1.359667	-0.025040	0.013798
C	2.211585	-1.270512	-0.276950
O	1.989977	1.006370	0.073954
H	3.073702	-1.202224	0.384725
O	-3.336130	0.324957	-3.266629
H	-2.789198	0.867329	-3.872745
N	1.588184	-2.612036	-0.016219
H	2.200752	-3.337571	-0.385501
H	1.497244	-2.785865	0.982655
H	0.603393	-2.749105	-0.469568
C	2.699130	-1.176394	-1.750348
H	3.012216	-2.172088	-2.080419
H	3.593668	-0.555748	-1.733677
C	1.695315	-0.577290	-2.707454
C	0.704567	-1.341604	-3.316865
C	1.712681	0.796866	-2.938666
C	-0.284175	-0.746887	-4.088168
H	0.689893	-2.418569	-3.192394
C	0.732178	1.405759	-3.703284
H	2.483055	1.407852	-2.484916
C	-0.277943	0.631440	-4.254542
H	-1.055017	-1.338162	-4.566831
H	0.742333	2.480593	-3.848131
O	-1.323726	1.192799	-4.952331
H	-1.133719	2.116251	-5.141437

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	1.459860
N1	C8	1.333007
N1	H2	1.010763
C3	C4	1.524292
C3	H5	1.087783
C3	H6	1.086295
C4	O19	1.325312
C4	O7	1.205472
C8	C9	1.528813
C8	O10	1.241598
C9	N11	1.449583
C9	H12	1.091455
C9	H13	1.086769
N11	C15	1.366644
N11	H14	1.011096
C15	C16	1.536717
C15	O17	1.210255
C16	C25	1.554818
C16	N21	1.502097
C16	H18	1.088909
O19	H20	0.980142
N21	H24	1.092761
N21	H22	1.018828
N21	H23	1.017957
C25	C28	1.510835
C25	H26	1.094704
C25	H27	1.088888
C28	C30	1.393580
C28	C29	1.391812
C29	C31	1.387879
C29	H32	1.084233
C30	C33	1.384477
C30	H34	1.082898
C31	C35	1.388346
C31	H36	1.083015
C33	C35	1.387011
C33	H37	1.084598
C35	O38	1.376843
O38	H39	0.961575

Total SCF energy

	Value	Units
Total Energy	-1047.11551072	Eh
Nuclear Repulsion	1889.44604831	Eh
Electronic Energy	-2936.56155903	Eh
One Electron Energy	-5162.60274614	Eh
Two Electron Energy	2226.04118711	Eh
Potential Energy	-2089.09447505	Eh
Kinetic Energy	1041.97896434	Eh
Virial Ratio	2.00492961
Dispersion correction	-0.090860139	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.08819	-3.87125	0.21694
y	-6.33966	3.95795	-2.38170
z	4.31099	-2.50653	1.80446
μ [Debye]			7.61508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11551072	Eh
Final Single Point Energy	-1047.2119788
Nuclear Repulsion	1889.44604831	Eh
Zero point vibrational energy	0.32493709	Eh
Dispersion correction	-0.090860139	Eh


Total enthalpy	-1046.86560161	Eh
Final Gibbs free energy	-1046.92716963	Eh

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