/YGG YGG-H_tt_056_OptFreq

Title:	/YGG YGG-H_tt_056_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303542
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_056_OptFreq
N	-3.194364	1.837194	0.065583
H	-2.855415	2.756016	-0.166680
C	-4.580121	1.553419	-0.223399
C	-4.785538	1.274574	-1.705378
H	-4.903280	0.681795	0.343947
H	-5.205229	2.395972	0.072837
O	-3.921727	1.342467	-2.536592
C	-2.300152	0.822536	0.063178
C	-0.833169	1.244318	0.044451
O	-2.608174	-0.354369	0.098188
N	-0.048807	0.027968	0.011010
H	-0.594732	1.837639	0.930192
H	-0.629925	1.856549	-0.837145
H	-0.592964	-0.829122	0.047023
C	1.268759	0.029069	0.018424
C	1.991453	-1.335974	-0.017349
O	1.977877	1.040716	0.041211
H	1.673444	-1.907502	-0.888093
O	-6.059905	0.954016	-1.958831
H	-6.146096	0.793755	-2.908076
N	3.428401	-0.932416	-0.205610
H	4.039603	-1.326031	0.506242
H	3.796902	-1.166374	-1.123911
H	3.352384	0.125198	-0.104219
C	1.832107	-2.168330	1.261590
H	2.151569	-1.567145	2.117957
H	2.507099	-3.027823	1.189268
C	0.411493	-2.636103	1.460921
C	-0.354321	-2.164150	2.520559
C	-0.173235	-3.531041	0.562605
C	-1.672720	-2.562762	2.682121
H	0.079285	-1.472208	3.235027
C	-1.488750	-3.930473	0.705426
H	0.407405	-3.935339	-0.261678
C	-2.247373	-3.441031	1.768304
H	-2.256445	-2.184379	3.514324
H	-1.945808	-4.621957	0.009350
O	-3.530106	-3.860753	1.856753
H	-3.959235	-3.469524	2.621648

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	1.443732
N1	C8	1.352461
N1	H2	1.006512
C3	C4	1.521911
C3	H6	1.090143
C3	H5	1.089055
C4	O19	1.338285
C4	O7	1.200706
C8	C9	1.526529
C8	O10	1.217049
C9	N11	1.447705
C9	H12	1.092437
C9	H13	1.092404
N11	C15	1.317587
N11	H14	1.015877
C15	C16	1.544962
C15	O17	1.235636
C16	C25	1.534240
C16	N21	1.504367
C16	H18	1.089022
O19	H20	0.966529
N21	H24	1.065179
N21	H22	1.017464
N21	H23	1.016763
C25	C28	1.508870
C25	H27	1.095250
C25	H26	1.094004
C28	C30	1.396350
C28	C29	1.389980
C29	C31	1.386784
C29	H32	1.085017
C30	C33	1.382217
C30	H34	1.086297
C31	C35	1.391634
C31	H36	1.084652
C33	C35	1.394551
C33	H37	1.082393
C35	O38	1.352551
O38	H39	0.960352

Total SCF energy

	Value	Units
Total Energy	-1047.13854559	Eh
Nuclear Repulsion	1723.35144764	Eh
Electronic Energy	-2770.48999323	Eh
One Electron Energy	-4832.28494155	Eh
Two Electron Energy	2061.79494832	Eh
Potential Energy	-2089.12638409	Eh
Kinetic Energy	1041.98783850	Eh
Virial Ratio	2.00494315
Dispersion correction	-0.081568199	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.75073	-7.58166	4.16907
y	-1.61765	1.84460	0.22695
z	3.37149	-3.23994	0.13155
μ [Debye]			10.61789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13854559	Eh
Final Single Point Energy	-1047.2257148
Nuclear Repulsion	1723.35144764	Eh
Zero point vibrational energy	0.32285236	Eh
Dispersion correction	-0.081568199	Eh


Total enthalpy	-1046.87976428	Eh
Final Gibbs free energy	-1046.94436356	Eh

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