/YGG YGG-H_tc_051_OptFreq

Title:	/YGG YGG-H_tc_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303629
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_051_OptFreq
N	-3.193260	1.841045	-0.033606
H	-4.151650	1.547128	0.073955
C	-2.873323	3.255618	0.040232
C	-2.217226	3.825289	-1.221437
H	-3.801571	3.806480	0.197250
H	-2.217753	3.493198	0.878292
O	-1.501740	4.779596	-1.181666
C	-2.286055	0.829021	0.028890
C	-0.814768	1.233692	0.035067
O	-2.608974	-0.341747	0.067872
N	-0.039397	0.012272	-0.002365
H	-0.585971	1.811137	0.934905
H	-0.572379	1.865042	-0.822505
H	-0.576891	-0.848005	0.029169
C	1.281027	0.022261	0.037608
C	2.016648	-1.335205	-0.003160
O	1.975788	1.039784	0.092685
H	1.722067	-1.896448	-0.888726
O	-2.497292	3.189498	-2.373129
H	-3.090822	2.447652	-2.206626
N	3.454344	-0.917995	-0.155851
H	4.054829	-1.322283	0.559423
H	3.841837	-1.132040	-1.071482
H	3.375905	0.135001	-0.036951
C	1.837573	-2.187951	1.259677
H	2.137117	-1.598527	2.131236
H	2.518507	-3.042657	1.187269
C	0.415766	-2.665881	1.423726
C	-0.371206	-2.219205	2.478962
C	-0.147842	-3.546958	0.498367
C	-1.689689	-2.629018	2.610254
H	0.046322	-1.540120	3.215071
C	-1.463079	-3.957004	0.610802
H	0.449828	-3.933348	-0.322330
C	-2.243158	-3.493349	1.670105
H	-2.289241	-2.272407	3.440809
H	-1.903195	-4.639358	-0.104971
O	-3.523316	-3.923992	1.728300
H	-3.969311	-3.553026	2.493719

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	1.452181
N1	C8	1.360558
N1	H2	1.008200
C3	C4	1.531926
C3	H5	1.090756
C3	H6	1.090211
C4	O19	1.345014
C4	O7	1.193400
C8	C9	1.525937
C8	O10	1.215111
C9	N11	1.447228
C9	H12	1.093389
C9	H13	1.092147
N11	C15	1.321067
N11	H14	1.014875
C15	C16	1.544511
C15	O17	1.233320
C16	C25	1.534275
C16	N21	1.504775
C16	H18	1.089036
O19	H20	0.964540
N21	H24	1.062587
N21	H22	1.017668
N21	H23	1.017028
C25	C28	1.508928
C25	H27	1.095188
C25	H26	1.093966
C28	C30	1.396510
C28	C29	1.390096
C29	C31	1.386932
C29	H32	1.085054
C30	C33	1.382255
C30	H34	1.086301
C31	C35	1.391861
C31	H36	1.084645
C33	C35	1.394856
C33	H37	1.082423
C35	O38	1.351904
O38	H39	0.960413

Total SCF energy

	Value	Units
Total Energy	-1047.12146760	Eh
Nuclear Repulsion	1727.02855634	Eh
Electronic Energy	-2774.15002394	Eh
One Electron Energy	-4838.25047733	Eh
Two Electron Energy	2064.10045339	Eh
Potential Energy	-2089.07909314	Eh
Kinetic Energy	1041.95762554	Eh
Virial Ratio	2.00495590
Dispersion correction	-0.082842289	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.65385	-5.57576	3.07809
y	-5.56348	3.84092	-1.72256
z	3.66780	-3.03861	0.62919
μ [Debye]			9.10719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1214676	Eh
Final Single Point Energy	-1047.20992988
Nuclear Repulsion	1727.02855634	Eh
Zero point vibrational energy	0.32279414	Eh
Dispersion correction	-0.082842289	Eh


Total enthalpy	-1046.86394382	Eh
Final Gibbs free energy	-1046.92833885	Eh

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