/YGG YGG-H_tt_040_OptFreq

Title:	/YGG YGG-H_tt_040_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303558
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_040_OptFreq
N	-3.013409	1.624432	1.140472
H	-2.878047	2.564791	0.808064
C	-4.238885	1.321784	1.857743
C	-5.032914	2.556820	2.226561
H	-4.894316	0.679084	1.264338
H	-4.016118	0.780473	2.777575
O	-6.010322	2.524858	2.913643
C	-2.096044	0.676156	0.911144
C	-0.848924	1.124153	0.145908
O	-2.211219	-0.485754	1.276866
N	-0.020567	-0.051631	-0.024469
H	-0.301479	1.881884	0.708985
H	-1.128323	1.555187	-0.818325
H	-0.513743	-0.916915	0.154712
C	1.305218	-0.005647	0.006241
C	2.050981	-1.357990	-0.028944
O	1.976842	1.022052	0.018007
H	1.997836	-1.742335	-1.048902
O	-4.531758	3.688205	1.684516
H	-5.105829	4.418422	1.952475
N	3.471069	-0.958481	0.234195
H	4.147235	-1.414300	-0.371520
H	3.455914	0.080308	0.093253
H	3.700551	-1.144387	1.218363
C	1.586246	-2.418574	0.981517
H	2.096169	-3.357059	0.751749
H	0.523195	-2.607333	0.824543
C	1.864977	-2.005031	2.405277
C	3.051908	-2.395620	3.031767
C	0.978947	-1.194400	3.114014
C	3.366405	-1.972282	4.313298
H	3.729162	-3.081563	2.527950
C	1.277383	-0.771296	4.399185
H	0.028473	-0.912380	2.673634
C	2.477614	-1.149454	5.001229
H	4.279437	-2.286693	4.802660
H	0.570143	-0.154263	4.943404
O	2.828546	-0.765765	6.248784
H	2.135691	-0.234411	6.649431

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	1.451849
N1	C8	1.339170
N1	H2	1.006525
C3	C4	1.513877
C3	H5	1.093061
C3	H6	1.090291
C4	O19	1.350926
C4	O7	1.195169
C8	C9	1.530227
C8	O10	1.223541
C9	N11	1.448334
C9	H13	1.092520
C9	H12	1.091287
N11	C15	1.326938
N11	H14	1.011951
C15	C16	1.544743
C15	O17	1.227755
C16	C25	1.536831
C16	N21	1.498499
C16	H18	1.091265
O19	H20	0.966735
N21	H23	1.048416
N21	H24	1.027526
N21	H22	1.015806
C25	C28	1.508576
C25	H26	1.092506
C25	H27	1.091031
C28	C29	1.397804
C28	C30	1.394446
C29	C31	1.385801
C29	H32	1.087668
C30	C33	1.385549
C30	H34	1.084837
C31	C35	1.392927
C31	H36	1.082570
C33	C35	1.394996
C33	H37	1.084939
C35	O38	1.351578
O38	H39	0.960678

Total SCF energy

	Value	Units
Total Energy	-1047.13842607	Eh
Nuclear Repulsion	1666.16616470	Eh
Electronic Energy	-2713.30459076	Eh
One Electron Energy	-4716.74647387	Eh
Two Electron Energy	2003.44188311	Eh
Potential Energy	-2089.11275258	Eh
Kinetic Energy	1041.97432651	Eh
Virial Ratio	2.00495607
Dispersion correction	-0.080921217	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.75783	-6.47719	3.28063
y	-5.84894	5.28941	-0.55953
z	-5.21277	2.83419	-2.37857
μ [Debye]			10.39755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13842607	Eh
Final Single Point Energy	-1047.22466114
Nuclear Repulsion	1666.1661647	Eh
Zero point vibrational energy	0.32315635	Eh
Dispersion correction	-0.080921217	Eh


Total enthalpy	-1046.87812514	Eh
Final Gibbs free energy	-1046.94273349	Eh

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