/YGG YGG-H_tt_024_OptFreq

Title:	/YGG YGG-H_tt_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303574
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_024_OptFreq
N	0.099841	0.809350	2.655334
H	-0.082186	-0.157276	2.446614
C	0.394021	1.156164	4.020220
C	1.756172	0.739819	4.530542
H	0.348438	2.245302	4.102460
H	-0.335521	0.744463	4.719590
O	2.033590	0.661027	5.689260
C	-0.285579	1.769306	1.755376
C	-0.652010	1.260501	0.353280
O	-0.344712	2.946141	2.015225
N	0.021716	0.012871	0.014288
H	-0.379296	2.046052	-0.347429
H	-1.729241	1.104752	0.297425
H	-0.479119	-0.852335	0.101942
C	1.359751	0.002217	0.027487
C	2.115872	-1.340365	0.116439
O	2.044216	1.012515	0.029706
H	2.568433	-1.517234	-0.861652
O	2.704878	0.494036	3.564574
H	3.526537	0.412637	4.070692
N	3.250977	-0.957469	1.029073
H	4.009256	-1.635490	1.030571
H	3.563098	-0.033261	0.691192
H	2.912206	-0.789044	1.988032
C	1.398508	-2.615335	0.572893
H	2.137899	-3.422150	0.590015
H	0.701756	-2.884909	-0.224433
C	0.668651	-2.544141	1.894690
C	-0.724315	-2.531082	1.939600
C	1.354103	-2.507947	3.111517
C	-1.413170	-2.418949	3.139531
H	-1.297858	-2.635376	1.022488
C	0.687709	-2.389768	4.318578
H	2.435019	-2.610007	3.136585
C	-0.705926	-2.328147	4.337145
H	-2.497754	-2.414026	3.144263
H	1.225349	-2.355964	5.257869
O	-1.300546	-2.188599	5.540404
H	-2.257855	-2.222503	5.460884

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	1.438658
N1	C8	1.371127
N1	H2	1.005517
C3	C4	1.513019
C3	H5	1.093189
C3	H6	1.091260
C4	O19	1.376062
C4	O7	1.194067
C8	C9	1.535913
C8	O10	1.206631
C9	N11	1.457876
C9	H13	1.089864
C9	H12	1.087408
N11	C15	1.338143
N11	H14	1.003544
C15	C16	1.543424
C15	O17	1.220328
C16	C25	1.532485
C16	N21	1.505979
C16	H18	1.092134
O19	H20	0.968455
N21	H23	1.032349
N21	H24	1.030890
N21	H22	1.017203
C25	C28	1.511591
C25	H26	1.094506
C25	H27	1.092640
C28	C30	1.397076
C28	C29	1.393751
C29	C31	1.388139
C29	H32	1.086703
C30	C33	1.383851
C30	H34	1.086013
C31	C35	1.393814
C31	H36	1.084605
C33	C35	1.395120
C33	H37	1.082805
C35	O38	1.349399
O38	H39	0.961204

Total SCF energy

	Value	Units
Total Energy	-1047.11372490	Eh
Nuclear Repulsion	1873.96680114	Eh
Electronic Energy	-2921.08052605	Eh
One Electron Energy	-5130.24791674	Eh
Two Electron Energy	2209.16739069	Eh
Potential Energy	-2089.10254756	Eh
Kinetic Energy	1041.98882266	Eh
Virial Ratio	2.00491839
Dispersion correction	-0.090817761	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.23172	0.01034	1.24206
y	-8.01546	4.83204	-3.18342
z	-6.61556	4.33054	-2.28502
μ [Debye]			10.44867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1137249	Eh
Final Single Point Energy	-1047.21037626
Nuclear Repulsion	1873.96680114	Eh
Zero point vibrational energy	0.32421369	Eh
Dispersion correction	-0.090817761	Eh


Total enthalpy	-1046.86299255	Eh
Final Gibbs free energy	-1046.92584753	Eh

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