/YGG YGG-H_tt_043_OptFreq

Title:	/YGG YGG-H_tt_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303555
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_tt_043_OptFreq
N	-3.087566	1.737877	0.712426
H	-2.732447	2.661681	0.892351
C	-4.500942	1.478266	0.971438
C	-4.723182	0.844698	2.349942
H	-5.039301	2.421457	0.945733
H	-4.885686	0.821321	0.189207
O	-5.311515	1.402780	3.227829
C	-2.243260	0.767238	0.341600
C	-0.804115	1.193472	0.077022
O	-2.578279	-0.405702	0.207454
N	-0.009134	-0.012470	-0.036327
H	-0.427048	1.820013	0.887633
H	-0.759046	1.778261	-0.845458
H	-0.533090	-0.881071	-0.023287
C	1.310677	0.006071	0.029827
C	2.050174	-1.348626	-0.000693
O	1.999499	1.025418	0.113513
H	1.745148	-1.934283	-0.866593
O	-4.193973	-0.378338	2.509094
H	-3.770268	-0.680029	1.688681
N	3.485279	-0.931752	-0.179032
H	3.845750	-1.115168	-1.112470
H	3.419441	0.114605	-0.025623
H	4.103304	-1.364148	0.504393
C	1.895282	-2.166777	1.289462
H	2.230223	-1.558727	2.134984
H	2.560657	-3.033720	1.219269
C	0.471224	-2.613546	1.510396
C	-0.284368	-2.097054	2.562268
C	-0.127736	-3.525245	0.645058
C	-1.604875	-2.465961	2.743720
H	0.166172	-1.393508	3.254890
C	-1.453571	-3.897526	0.807022
H	0.442277	-3.966472	-0.167573
C	-2.198362	-3.361145	1.855173
H	-2.197375	-2.062706	3.555101
H	-1.907390	-4.606370	0.122892
O	-3.501936	-3.659984	2.057197
H	-3.806404	-4.304239	1.412983

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	1.460177
N1	C8	1.338845
N1	H2	1.005931
C3	C4	1.533321
C3	H6	1.091554
C3	H5	1.086324
C4	O19	1.342091
C4	O7	1.195105
C8	C9	1.524078
C8	O10	1.227201
C9	N11	1.448841
C9	H13	1.093151
C9	H12	1.091707
N11	C15	1.321598
N11	H14	1.014479
C15	C16	1.543694
C15	O17	1.233105
C16	C25	1.535533
C16	N21	1.505030
C16	H18	1.088953
O19	H20	0.971402
N21	H23	1.059590
N21	H24	1.017836
N21	H22	1.017294
C25	C28	1.508760
C25	H27	1.095099
C25	H26	1.093992
C28	C29	1.394316
C28	C30	1.392393
C29	C31	1.383024
C29	H32	1.085214
C30	C33	1.386602
C30	H34	1.086262
C31	C35	1.393950
C31	H36	1.082594
C33	C35	1.393212
C33	H37	1.084641
C35	O38	1.352562
O38	H39	0.960613

Total SCF energy

	Value	Units
Total Energy	-1047.12811332	Eh
Nuclear Repulsion	1769.79561019	Eh
Electronic Energy	-2816.92372351	Eh
One Electron Energy	-4924.07294086	Eh
Two Electron Energy	2107.14921735	Eh
Potential Energy	-2089.10095407	Eh
Kinetic Energy	1041.97284075	Eh
Virial Ratio	2.00494761
Dispersion correction	-0.084173088	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.70631	-7.89671	5.80960
y	-2.20320	1.76674	-0.43646
z	-6.04312	2.69274	-3.35037
μ [Debye]			17.08249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12811332	Eh
Final Single Point Energy	-1047.21775782
Nuclear Repulsion	1769.79561019	Eh
Zero point vibrational energy	0.32371205	Eh
Dispersion correction	-0.084173088	Eh


Total enthalpy	-1046.87122679	Eh
Final Gibbs free energy	-1046.93491775	Eh

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