/YGG YGG-H_ct_057_OptFreq

Title:	/YGG YGG-H_ct_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303953
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_ct_057_OptFreq
N	-1.117130	-3.625113	-0.352182
H	-1.166558	-3.631989	-1.356213
C	-0.838769	-4.869709	0.316471
C	0.657196	-5.129183	0.409861
H	-1.242367	-4.850365	1.329037
H	-1.310964	-5.697769	-0.212042
O	1.515412	-4.391778	-0.011304
C	-0.842814	-2.455445	0.281528
C	-0.897064	-1.225760	-0.625382
O	-0.585128	-2.382789	1.462991
N	-0.211879	-0.067058	-0.088452
H	-1.945545	-0.953212	-0.751932
H	-0.515234	-1.479919	-1.619070
H	-0.726434	0.799360	-0.050572
C	1.111917	0.091904	0.083136
C	2.021029	-1.136908	0.203563
O	1.641917	1.189307	0.199655
H	1.692803	-1.999061	-0.372791
O	0.902556	-6.287533	1.020318
H	1.858286	-6.426279	1.055732
N	3.329517	-0.657212	-0.357586
H	4.113108	-1.037774	0.184601
H	3.440337	-0.861245	-1.347490
H	3.303512	0.370038	-0.210095
C	2.210989	-1.537961	1.703891
H	2.192415	-2.624875	1.746468
H	1.340986	-1.190269	2.255103
C	3.489219	-1.013869	2.307482
C	4.627795	-1.817039	2.348533
C	3.586857	0.296751	2.786534
C	5.833881	-1.336575	2.848041
H	4.570723	-2.847191	2.008453
C	4.778393	0.787377	3.285520
H	2.715002	0.940572	2.769991
C	5.911032	-0.029265	3.318132
H	6.704200	-1.983137	2.886236
H	4.852690	1.798070	3.666786
O	7.045832	0.509509	3.820830
H	7.751716	-0.141738	3.838654

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	1.440000
N1	C8	1.358293
N1	H2	1.005270
C3	C4	1.521171
C3	H5	1.090209
C3	H6	1.089944
C4	O19	1.332154
C4	O7	1.207345
C8	C9	1.528906
C8	O10	1.211419
C9	N11	1.449263
C9	H13	1.094444
C9	H12	1.090692
N11	C15	1.344302
N11	H14	1.008406
C15	C16	1.533286
C15	O17	1.224243
C16	C25	1.564581
C16	N21	1.502377
C16	H18	1.087761
O19	H20	0.966398
N21	H24	1.038110
N21	H22	1.026065
N21	H23	1.016770
C25	C28	1.507603
C25	H26	1.087906
C25	H27	1.087028
C28	C30	1.398838
C28	C29	1.393959
C29	C31	1.391042
C29	H32	1.086335
C30	C33	1.381832
C30	H34	1.083933
C31	C35	1.391401
C31	H36	1.084876
C33	C35	1.396724
C33	H37	1.082767
C35	O38	1.353053
O38	H39	0.960579

Total SCF energy

	Value	Units
Total Energy	-1047.13134665	Eh
Nuclear Repulsion	1743.75733918	Eh
Electronic Energy	-2790.88868583	Eh
One Electron Energy	-4872.19724209	Eh
Two Electron Energy	2081.30855626	Eh
Potential Energy	-2089.12073735	Eh
Kinetic Energy	1041.98939070	Eh
Virial Ratio	2.00493475
Dispersion correction	-0.084571104	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.26411	-0.10354	0.16057
y	-0.96200	-0.00307	-0.96508
z	-4.55045	1.66585	-2.88460
μ [Debye]			7.74231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13134665	Eh
Final Single Point Energy	-1047.22149918
Nuclear Repulsion	1743.75733918	Eh
Zero point vibrational energy	0.32417742	Eh
Dispersion correction	-0.084571104	Eh


Total enthalpy	-1046.87355417	Eh
Final Gibbs free energy	-1046.93752526	Eh

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