/YGG YGG-H_tc_012_OptFreq

Title:	/YGG YGG-H_tc_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303893
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_tc_012_OptFreq
N	-1.105317	1.571403	-2.381766
H	-1.777268	1.663809	-3.127786
C	0.289018	1.479655	-2.732658
C	0.683579	0.112547	-3.273277
H	0.513668	2.201561	-3.523563
H	0.933190	1.721376	-1.891413
O	1.684577	-0.504575	-2.962197
C	-1.674111	1.436757	-1.143425
C	-0.747859	1.250043	0.060954
O	-2.873470	1.475720	-0.992116
N	0.026976	0.019783	-0.028410
H	-1.388345	1.225326	0.940594
H	-0.048236	2.079878	0.154744
H	-0.459278	-0.854600	0.098548
C	1.363258	0.009327	-0.001048
C	2.044050	-1.362876	-0.056863
O	2.077300	1.003517	0.024215
H	1.464558	-2.069118	-0.649542
O	-0.183180	-0.342800	-4.166355
H	0.124938	-1.192877	-4.509878
N	3.310803	-1.079731	-0.806262
H	3.998035	-1.824991	-0.724067
H	3.060687	-0.901751	-1.791519
H	3.673011	-0.192984	-0.430444
C	2.329182	-1.920432	1.340822
H	2.980585	-1.225761	1.877521
H	2.858633	-2.872759	1.242743
C	1.029542	-2.100385	2.087626
C	0.612099	-1.154970	3.023779
C	0.179560	-3.160865	1.788625
C	-0.620739	-1.257548	3.642582
H	1.260998	-0.321820	3.273894
C	-1.062627	-3.276292	2.398146
H	0.487590	-3.922774	1.078392
C	-1.467167	-2.320978	3.328993
H	-0.943376	-0.530648	4.377252
H	-1.708912	-4.115147	2.162694
O	-2.660255	-2.369222	3.963914
H	-3.154636	-3.149946	3.701558

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	1.440733
N1	C8	1.369359
N1	H2	1.008267
C3	C4	1.522147
C3	H5	1.094142
C3	H6	1.086775
C4	O19	1.325217
C4	O7	1.216391
C8	C9	1.530795
C8	O10	1.209494
C9	N11	1.456673
C9	H13	1.089447
C9	H12	1.088393
N11	C15	1.336603
N11	H14	1.008517
C15	C16	1.532819
C15	O17	1.224299
C16	C25	1.531565
C16	N21	1.498811
C16	H18	1.088971
O19	H20	0.967252
N21	H23	1.031972
N21	H24	1.028958
N21	H22	1.017082
C25	C28	1.509690
C25	H27	1.094013
C25	H26	1.093133
C28	C29	1.394436
C28	C30	1.391578
C29	C31	1.383231
C29	H32	1.085249
C30	C33	1.388477
C30	H34	1.086195
C31	C35	1.394870
C31	H36	1.082690
C33	C35	1.393827
C33	H37	1.084804
C35	O38	1.352372
O38	H39	0.960611

Total SCF energy

	Value	Units
Total Energy	-1047.13460637	Eh
Nuclear Repulsion	1778.32368827	Eh
Electronic Energy	-2825.45829463	Eh
One Electron Energy	-4940.20355242	Eh
Two Electron Energy	2114.74525779	Eh
Potential Energy	-2089.12955125	Eh
Kinetic Energy	1041.99494489	Eh
Virial Ratio	2.00493252
Dispersion correction	-0.085560046	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.40401	-5.14993	3.25408
y	-3.87627	1.99857	-1.87770
z	1.07888	-2.90620	-1.82732
μ [Debye]			10.61910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13460637	Eh
Final Single Point Energy	-1047.22539504
Nuclear Repulsion	1778.32368827	Eh
Zero point vibrational energy	0.32471083	Eh
Dispersion correction	-0.085560046	Eh


Total enthalpy	-1046.8775027	Eh
Final Gibbs free energy	-1046.94112055	Eh

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