/YGG YGG-H_cc_105_OptFreq

Title:	/YGG YGG-H_cc_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304055
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_105_OptFreq
N	-1.088417	-1.831002	-2.677213
H	-0.814821	-1.787809	-3.652411
C	-2.162693	-2.754494	-2.378912
C	-2.510798	-3.494211	-3.659063
H	-1.880506	-3.494685	-1.626294
H	-3.065666	-2.245046	-2.031166
O	-1.972045	-3.292405	-4.712413
C	-0.436533	-1.038352	-1.822090
C	-0.802814	-1.159576	-0.335294
O	0.453915	-0.273106	-2.186393
N	-0.447976	0.016892	0.426608
H	-0.312171	-2.054817	0.059201
H	-1.871720	-1.322775	-0.209097
H	-1.187276	0.683058	0.597289
C	0.778961	0.589703	0.463255
C	2.018442	-0.266039	0.186013
O	0.963286	1.759328	0.738315
H	1.799810	-1.245058	-0.230546
O	-3.484195	-4.379118	-3.447418
H	-3.685370	-4.821280	-4.284078
N	2.732618	0.496631	-0.885846
H	3.688724	0.151350	-0.997894
H	2.176522	0.398675	-1.746734
H	2.748542	1.482758	-0.607694
C	2.915301	-0.389195	1.422383
H	2.392083	-1.015122	2.148242
H	3.030487	0.599021	1.871273
C	4.256816	-0.976500	1.056349
C	5.371671	-0.153017	0.886272
C	4.404281	-2.341428	0.817833
C	6.594010	-0.667887	0.484395
H	5.293069	0.909424	1.098695
C	5.621054	-2.872927	0.419642
H	3.561045	-3.010160	0.961548
C	6.722455	-2.034743	0.248335
H	7.461177	-0.030555	0.366193
H	5.719912	-3.940228	0.251882
O	7.937828	-2.486165	-0.138244
H	7.929793	-3.441627	-0.236711

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	1.447719
N1	C8	1.335845
N1	H2	1.013771
C3	C4	1.518929
C3	H6	1.093538
C3	H5	1.092678
C4	O19	1.332425
C4	O7	1.200219
C8	C9	1.536040
C8	O10	1.229315
C9	N11	1.445850
C9	H12	1.094447
C9	H13	1.088632
N11	C15	1.354559
N11	H14	1.009690
C15	C16	1.531493
C15	O17	1.215589
C16	C25	1.532362
C16	N21	1.496862
C16	H18	1.086186
O19	H20	0.967460
N21	H23	1.029547
N21	H24	1.024729
N21	H22	1.022699
C25	C28	1.509493
C25	H26	1.091977
C25	H27	1.091486
C28	C29	1.396407
C28	C30	1.393436
C29	C31	1.385896
C29	H32	1.086316
C30	C33	1.386212
C30	H34	1.085773
C31	C35	1.393025
C31	H36	1.082655
C33	C35	1.394626
C33	H37	1.084918
C35	O38	1.352907
O38	H39	0.960556

Total SCF energy

	Value	Units
Total Energy	-1047.13627172	Eh
Nuclear Repulsion	1643.66650560	Eh
Electronic Energy	-2690.80277731	Eh
One Electron Energy	-4671.68894333	Eh
Two Electron Energy	1980.88616602	Eh
Potential Energy	-2089.11840719	Eh
Kinetic Energy	1041.98213547	Eh
Virial Ratio	2.00494647
Dispersion correction	-0.081607271	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.01683	-3.04765	-1.03082
y	-0.33767	-0.61485	-0.95252
z	5.53225	-5.44821	0.08404
μ [Debye]			3.57386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13627172	Eh
Final Single Point Energy	-1047.22811289
Nuclear Repulsion	1643.6665056	Eh
Zero point vibrational energy	0.324461	Eh
Dispersion correction	-0.081607271	Eh


Total enthalpy	-1046.87558803	Eh
Final Gibbs free energy	-1046.94002819	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License