/YGG YGG-H_tt_075_OptFreq

Title:	/YGG YGG-H_tt_075_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303524
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_075_OptFreq
N	-3.059578	1.679679	1.184144
H	-2.907651	2.642405	0.918587
C	-4.330085	1.388942	1.809902
C	-5.112107	2.680222	1.903003
H	-4.902752	0.659645	1.232562
H	-4.198233	0.973226	2.811335
O	-4.703639	3.740557	1.506573
C	-2.150280	0.728004	0.952545
C	-0.859473	1.191311	0.273374
O	-2.301584	-0.450222	1.249291
N	-0.050446	0.005113	0.082968
H	-0.328281	1.908321	0.902001
H	-1.082292	1.677623	-0.678963
H	-0.562864	-0.853006	0.248387
C	1.274187	0.029539	0.076158
C	1.997896	-1.334305	0.013737
O	1.964035	1.046116	0.077810
H	1.899814	-1.720604	-1.001977
O	-6.301260	2.491846	2.476439
H	-6.759224	3.342869	2.509736
N	3.431810	-0.954134	0.223051
H	3.415033	0.089515	0.101875
H	3.700718	-1.160868	1.192587
H	4.077065	-1.401777	-0.420949
C	1.556493	-2.384956	1.044868
H	2.037222	-3.333702	0.795577
H	0.483733	-2.551100	0.934887
C	1.904459	-1.975492	2.454645
C	3.083690	-2.421699	3.048104
C	1.082892	-1.108978	3.182874
C	3.454924	-2.005135	4.321836
H	3.712007	-3.142781	2.530883
C	1.437117	-0.691201	4.450502
H	0.137460	-0.781036	2.764359
C	2.631571	-1.131948	5.025263
H	4.369913	-2.376089	4.770903
H	0.796460	-0.032531	5.023133
O	2.918338	-0.683917	6.267847
H	3.737116	-1.070030	6.589557

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	1.445783
N1	C8	1.336468
N1	H2	1.010170
C3	C4	1.512491
C3	H5	1.092311
C3	H6	1.092279
C4	O19	1.333566
C4	O7	1.203459
C8	C9	1.530395
C8	O10	1.224405
C9	N11	1.448394
C9	H13	1.092288
C9	H12	1.091531
N11	C15	1.324876
N11	H14	1.013067
C15	C16	1.545225
C15	O17	1.228545
C16	C25	1.536859
C16	N21	1.498149
C16	H18	1.091110
O19	H20	0.966995
N21	H22	1.050794
N21	H23	1.027157
N21	H24	1.015615
C25	C28	1.508712
C25	H26	1.092413
C25	H27	1.091107
C28	C30	1.398619
C28	C29	1.393514
C29	C31	1.390587
C29	H32	1.087317
C30	C33	1.380903
C30	H34	1.084685
C31	C35	1.391106
C31	H36	1.084653
C33	C35	1.396900
C33	H37	1.082679
C35	O38	1.351659
O38	H39	0.960717

Total SCF energy

	Value	Units
Total Energy	-1047.14424917	Eh
Nuclear Repulsion	1669.11939514	Eh
Electronic Energy	-2716.26364431	Eh
One Electron Energy	-4722.98645939	Eh
Two Electron Energy	2006.72281508	Eh
Potential Energy	-2089.12603800	Eh
Kinetic Energy	1041.98178883	Eh
Virial Ratio	2.00495446
Dispersion correction	-0.080785976	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.94536	-6.68261	3.26275
y	-7.55945	5.88991	-1.66954
z	-3.79263	2.11901	-1.67362
μ [Debye]			10.24124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14424917	Eh
Final Single Point Energy	-1047.23079132
Nuclear Repulsion	1669.11939514	Eh
Zero point vibrational energy	0.32331188	Eh
Dispersion correction	-0.080785976	Eh


Total enthalpy	-1046.88416508	Eh
Final Gibbs free energy	-1046.94855042	Eh

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