/YGG YGG-H_tc_030_OptFreq

Title:	/YGG YGG-H_tc_030_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303875
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_tc_030_OptFreq
N	-3.156330	1.522475	1.004805
H	-4.048476	1.112996	1.233663
C	-2.885544	2.858525	1.469827
C	-2.193886	2.899874	2.827617
H	-2.259279	3.408315	0.762527
H	-3.821106	3.412837	1.533807
O	-1.650661	1.964271	3.351193
C	-2.243610	0.631971	0.556005
C	-0.834460	1.154772	0.279696
O	-2.514589	-0.534860	0.337919
N	-0.020220	-0.009630	0.000893
H	-0.435284	1.686631	1.142712
H	-0.851792	1.838057	-0.573634
H	-0.543054	-0.880876	0.021641
C	1.297748	0.009363	0.064305
C	2.020239	-1.349986	0.061624
O	2.002677	1.017326	0.152595
H	1.596533	-2.041515	-0.664870
O	-2.241412	4.132495	3.343105
H	-1.772155	4.128636	4.188436
N	3.416516	-0.976700	-0.355889
H	4.129278	-1.472990	0.174589
H	3.587701	-1.109565	-1.350393
H	3.425531	0.056702	-0.142532
C	2.061518	-1.972620	1.468470
H	2.612605	-1.294459	2.127242
H	2.619646	-2.912173	1.409072
C	0.677921	-2.205389	2.019020
C	-0.090006	-3.280826	1.584618
C	0.111487	-1.297218	2.913513
C	-1.397970	-3.442409	2.017830
H	0.331526	-4.012342	0.901331
C	-1.189274	-1.445892	3.355121
H	0.689833	-0.447880	3.263641
C	-1.953313	-2.517808	2.898211
H	-1.986995	-4.283192	1.667710
H	-1.632216	-0.728048	4.032625
O	-3.229764	-2.603091	3.342680
H	-3.669620	-3.360905	2.949535

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	1.440347
N1	C8	1.351842
N1	H2	1.007955
C3	C4	1.524367
C3	H5	1.093046
C3	H6	1.089326
C4	O19	1.336915
C4	O7	1.201906
C8	C9	1.528192
C8	O10	1.217574
C9	N11	1.447947
C9	H13	1.093321
C9	H12	1.089501
N11	C15	1.319629
N11	H14	1.016295
C15	C16	1.539425
C15	O17	1.233170
C16	C25	1.539023
C16	N21	1.504410
C16	H18	1.088822
O19	H20	0.966851
N21	H24	1.055236
N21	H23	1.017839
N21	H22	1.017713
C25	C28	1.507192
C25	H27	1.094438
C25	H26	1.094340
C28	C30	1.394898
C28	C29	1.391036
C29	C31	1.387282
C29	H32	1.086134
C30	C33	1.381702
C30	H34	1.085564
C31	C35	1.392251
C31	H36	1.084643
C33	C35	1.393387
C33	H37	1.081901
C35	O38	1.354309
O38	H39	0.960374

Total SCF energy

	Value	Units
Total Energy	-1047.13419055	Eh
Nuclear Repulsion	1790.20701573	Eh
Electronic Energy	-2837.34120628	Eh
One Electron Energy	-4965.97378902	Eh
Two Electron Energy	2128.63258274	Eh
Potential Energy	-2089.12460560	Eh
Kinetic Energy	1041.99041505	Eh
Virial Ratio	2.00493649
Dispersion correction	-0.085200132	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.46426	-5.99705	3.46722
y	-3.23528	2.75609	-0.47919
z	-4.85500	2.58648	-2.26851
μ [Debye]			10.60188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13419055	Eh
Final Single Point Energy	-1047.22477341
Nuclear Repulsion	1790.20701573	Eh
Zero point vibrational energy	0.32346962	Eh
Dispersion correction	-0.085200132	Eh


Total enthalpy	-1046.87851323	Eh
Final Gibbs free energy	-1046.94242854	Eh

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