/YGG YGG-H_cc_054_OptFreq

Title:	/YGG YGG-H_cc_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304104
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_054_OptFreq
N	-2.995545	-1.545322	1.207516
H	-3.825018	-1.156834	1.631154
C	-2.506315	-2.807689	1.723047
C	-1.425365	-2.581328	2.773299
H	-3.341137	-3.336088	2.180126
H	-2.105189	-3.436690	0.929629
O	-0.229358	-2.591304	2.546226
C	-2.304487	-0.654261	0.436388
C	-1.001748	-1.111800	-0.223225
O	-2.695331	0.475546	0.252238
N	-0.018770	-0.088150	0.089293
H	-1.187383	-1.180128	-1.299471
H	-0.703460	-2.088258	0.131759
H	-0.416175	0.844962	0.082165
C	1.334879	-0.061578	-0.010127
C	2.223191	-1.316180	-0.030766
O	1.952118	0.980645	-0.056052
H	3.027774	-1.084881	0.665788
O	-1.926788	-2.325555	3.966911
H	-1.210339	-2.129887	4.588766
N	1.600534	-2.599091	0.456286
H	2.337170	-3.243816	0.739730
H	0.947580	-2.493158	1.257660
H	1.098263	-3.035269	-0.324322
C	2.784728	-1.555718	-1.441268
H	3.538571	-2.347003	-1.397385
H	3.294796	-0.638450	-1.733176
C	1.685806	-1.908644	-2.412284
C	0.946396	-0.901798	-3.041687
C	1.337961	-3.233968	-2.662217
C	-0.113536	-1.207578	-3.873125
H	1.214083	0.137598	-2.883661
C	0.268514	-3.558406	-3.492251
H	1.937952	-4.041198	-2.247910
C	-0.462910	-2.542003	-4.098075
H	-0.676800	-0.429198	-4.372753
H	0.027156	-4.597553	-3.689211
O	-1.511730	-2.773682	-4.920223
H	-1.623511	-3.715236	-5.074764

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	1.448685
N1	C8	1.366085
N1	H2	1.009167
C3	C4	1.524048
C3	H6	1.089062
C3	H5	1.088602
C4	O19	1.319680
C4	O7	1.217413
C8	C9	1.530216
C8	O10	1.209601
C9	N11	1.453194
C9	H12	1.094274
C9	H13	1.080953
N11	C15	1.357555
N11	H14	1.014238
C15	C16	1.537384
C15	O17	1.212156
C16	C25	1.536951
C16	N21	1.506911
C16	H18	1.089055
O19	H20	0.968653
N21	H23	1.039120
N21	H24	1.025610
N21	H22	1.019139
C25	C28	1.508330
C25	H26	1.093772
C25	H27	1.089385
C28	C29	1.398790
C28	C30	1.392820
C29	C31	1.381393
C29	H32	1.084884
C30	C33	1.392097
C30	H34	1.087777
C31	C35	1.397625
C31	H36	1.082945
C33	C35	1.391071
C33	H37	1.084838
C35	O38	1.352637
O38	H39	0.960678

Total SCF energy

	Value	Units
Total Energy	-1047.11059702	Eh
Nuclear Repulsion	1777.66638721	Eh
Electronic Energy	-2824.77698423	Eh
One Electron Energy	-4938.15417953	Eh
Two Electron Energy	2113.37719530	Eh
Potential Energy	-2089.07680186	Eh
Kinetic Energy	1041.96620485	Eh
Virial Ratio	2.00493720
Dispersion correction	-0.086495455	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.25620	-4.53117	0.72503
y	-8.30165	4.55908	-3.74257
z	-1.27969	3.05893	1.77924
μ [Debye]			10.69314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11059702	Eh
Final Single Point Energy	-1047.20185898
Nuclear Repulsion	1777.66638721	Eh
Zero point vibrational energy	0.3250478	Eh
Dispersion correction	-0.086495455	Eh


Total enthalpy	-1046.85400564	Eh
Final Gibbs free energy	-1046.91780453	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License