/YGG YGG-H_tt_083_OptFreq

Title:	/YGG YGG-H_tt_083_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303516
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_083_OptFreq
N	-1.203015	2.188608	2.784383
H	-1.870481	2.743236	2.277251
C	-1.157339	2.292613	4.225553
C	-1.965966	1.243511	4.974234
H	-0.129726	2.208549	4.574804
H	-1.533207	3.270929	4.526622
O	-1.834047	1.030975	6.144863
C	-0.574921	1.174245	2.159092
C	-0.806030	1.093455	0.641669
O	0.136611	0.371204	2.736536
N	-0.079354	-0.036072	0.101722
H	-0.466625	2.013640	0.166394
H	-1.867464	0.964066	0.430049
H	-0.516419	-0.943183	0.182537
C	1.253156	-0.007845	0.136745
C	2.004055	-1.351813	0.024467
O	1.928558	1.012875	0.241369
H	1.843251	-1.788702	-0.960796
O	-2.866910	0.609909	4.195790
H	-3.352301	0.005265	4.772914
N	3.443626	-0.924015	0.118029
H	4.000817	-1.184805	-0.690897
H	3.344057	0.130775	0.185350
H	3.891995	-1.282678	0.958889
C	1.661812	-2.358727	1.131582
H	1.716939	-1.849973	2.097092
H	2.421664	-3.147124	1.114583
C	0.291611	-2.971255	0.952672
C	-0.728741	-2.717620	1.870913
C	0.017603	-3.797773	-0.134869
C	-1.990396	-3.262073	1.700676
H	-0.534664	-2.072755	2.719948
C	-1.241142	-4.349381	-0.317400
H	0.797267	-4.034034	-0.853271
C	-2.252814	-4.080684	0.603456
H	-2.782814	-3.072235	2.413503
H	-1.434935	-4.995211	-1.167114
O	-3.503948	-4.582876	0.489059
H	-3.570007	-5.157666	-0.277789

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	1.445640
N1	C8	1.347005
N1	H2	1.005140
C3	C4	1.521518
C3	H6	1.090423
C3	H5	1.088592
C4	O19	1.348750
C4	O7	1.197057
C8	C9	1.537046
C8	O10	1.218439
C9	N11	1.447561
C9	H13	1.090031
C9	H12	1.089873
N11	C15	1.333269
N11	H14	1.010152
C15	C16	1.543602
C15	O17	1.228407
C16	C25	1.535158
C16	N21	1.504703
C16	H18	1.089712
O19	H20	0.966577
N21	H23	1.061616
N21	H24	1.018194
N21	H22	1.016285
C25	C28	1.511506
C25	H27	1.095095
C25	H26	1.092739
C28	C29	1.395928
C28	C30	1.393183
C29	C31	1.384624
C29	H32	1.083687
C30	C33	1.386372
C30	H34	1.086184
C31	C35	1.393872
C31	H36	1.082630
C33	C35	1.394150
C33	H37	1.084742
C35	O38	1.353004
O38	H39	0.960626

Total SCF energy

	Value	Units
Total Energy	-1047.13337770	Eh
Nuclear Repulsion	1755.01758986	Eh
Electronic Energy	-2802.15096757	Eh
One Electron Energy	-4894.93427841	Eh
Two Electron Energy	2092.78331085	Eh
Potential Energy	-2089.12200739	Eh
Kinetic Energy	1041.98862969	Eh
Virial Ratio	2.00493743
Dispersion correction	-0.083054859	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.55501	-4.67054	2.88447
y	-2.45039	1.97253	-0.47786
z	-7.43114	4.01786	-3.41328
μ [Debye]			11.42368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1333777	Eh
Final Single Point Energy	-1047.22298829
Nuclear Repulsion	1755.01758986	Eh
Zero point vibrational energy	0.32355347	Eh
Dispersion correction	-0.083054859	Eh


Total enthalpy	-1046.87579812	Eh
Final Gibbs free energy	-1046.93982037	Eh

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