/YGG YGG-H_cc_062_OptFreq

Title:	/YGG YGG-H_cc_062_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304097
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_cc_062_OptFreq
N	-1.431917	-1.702248	2.863978
H	-1.158446	-1.899532	3.816105
C	-2.820909	-1.940371	2.506115
C	-3.586950	-2.710375	3.569458
H	-3.366636	-1.003653	2.359583
H	-2.904694	-2.523976	1.588429
O	-4.697470	-3.111938	3.391529
C	-0.481877	-1.201032	2.068355
C	-0.864302	-0.918371	0.611503
O	0.667687	-1.013298	2.466668
N	0.022457	0.029104	-0.027091
H	-1.870053	-0.505124	0.552473
H	-0.896254	-1.871072	0.078619
H	-0.314628	0.981483	-0.044610
C	1.381622	0.015599	-0.026207
C	2.211817	-1.281825	-0.044195
O	2.034968	1.039684	-0.073606
H	2.884685	-1.146012	-0.892303
O	-2.891692	-2.861462	4.710749
H	-3.451065	-3.336200	5.341099
N	3.067078	-1.157124	1.183873
H	3.725465	-1.936420	1.242503
H	3.557861	-0.261641	1.155860
H	2.419689	-1.158665	1.990037
C	1.624725	-2.689914	-0.122141
H	1.012819	-2.745526	-1.024717
H	0.988973	-2.898282	0.736271
C	2.743584	-3.706658	-0.167833
C	3.113147	-4.407131	0.981488
C	3.471278	-3.922918	-1.336029
C	4.179670	-5.292116	0.974058
H	2.544188	-4.277859	1.898264
C	4.537066	-4.808342	-1.361106
H	3.198111	-3.403888	-2.249648
C	4.897979	-5.495447	-0.202199
H	4.459725	-5.843734	1.862532
H	5.085124	-4.972251	-2.282857
O	5.927225	-6.371488	-0.156233
H	6.337991	-6.459248	-1.020235

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	1.453983
N1	C8	1.336716
N1	H2	1.010076
C3	C4	1.520008
C3	H5	1.093952
C3	H6	1.090762
C4	O19	1.344900
C4	O7	1.194222
C8	C9	1.532502
C8	O10	1.231014
C9	N11	1.446324
C9	H13	1.092074
C9	H12	1.088941
N11	C15	1.359232
N11	H14	1.010425
C15	C16	1.540408
C15	O17	1.215672
C16	C25	1.527569
C16	N21	1.501723
C16	H18	1.091093
O19	H20	0.967272
N21	H24	1.033932
N21	H22	1.021867
N21	H23	1.021539
C25	C28	1.512515
C25	H26	1.091863
C25	H27	1.088333
C28	C29	1.395771
C28	C30	1.393194
C29	C31	1.385902
C29	H32	1.086694
C30	C33	1.385824
C30	H34	1.085685
C31	C35	1.393159
C31	H36	1.082635
C33	C35	1.394789
C33	H37	1.084831
C35	O38	1.352371
O38	H39	0.960692

Total SCF energy

	Value	Units
Total Energy	-1047.12823541	Eh
Nuclear Repulsion	1667.59130335	Eh
Electronic Energy	-2714.71953876	Eh
One Electron Energy	-4718.82754620	Eh
Two Electron Energy	2004.10800744	Eh
Potential Energy	-2089.10110403	Eh
Kinetic Energy	1041.97286862	Eh
Virial Ratio	2.00494770
Dispersion correction	-0.082749434	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.28778	-2.71062	0.57716
y	-0.08397	0.52030	0.43633
z	-4.35710	4.18053	-0.17657
μ [Debye]			1.89305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12823541	Eh
Final Single Point Energy	-1047.21545694
Nuclear Repulsion	1667.59130335	Eh
Zero point vibrational energy	0.32464602	Eh
Dispersion correction	-0.082749434	Eh


Total enthalpy	-1046.86784426	Eh
Final Gibbs free energy	-1046.93237608	Eh

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