/YGG YGG-H_ct_095_OptFreq

Title:	/YGG YGG-H_ct_095_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303916
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_095_OptFreq
N	-1.935708	-2.609642	-1.773835
H	-2.688458	-2.653308	-1.106259
C	-1.894591	-3.677510	-2.757571
C	-1.962023	-5.032474	-2.069686
H	-2.733613	-3.592619	-3.451772
H	-0.966257	-3.608943	-3.316869
O	-1.281121	-5.980203	-2.340597
C	-0.849616	-1.872823	-1.460883
C	-0.970363	-1.184654	-0.101350
O	0.158183	-1.801208	-2.143774
N	-0.045560	-0.089697	0.117473
H	-0.847063	-1.959534	0.656132
H	-1.973475	-0.777009	0.021332
H	-0.446177	0.832113	0.206098
C	1.290742	-0.058585	0.142449
C	2.146396	-1.335656	-0.004897
O	1.907634	0.995486	0.290135
H	1.758680	-1.967401	-0.797106
O	-2.891568	-5.027299	-1.093701
H	-2.876123	-5.880989	-0.639407
N	3.465078	-0.768049	-0.459879
H	3.538710	-0.759248	-1.476079
H	3.416710	0.225176	-0.123867
H	4.263646	-1.262852	-0.070462
C	2.330965	-2.115346	1.306370
H	2.435861	-1.425030	2.146264
H	3.265903	-2.682238	1.233357
C	1.194424	-3.082806	1.534762
C	0.334902	-2.965458	2.618850
C	0.976942	-4.115661	0.620089
C	-0.742978	-3.832406	2.772235
H	0.490925	-2.182223	3.352917
C	-0.082112	-4.989890	0.761889
H	1.646982	-4.248866	-0.223628
C	-0.958513	-4.838896	1.836305
H	-1.409211	-3.724260	3.621600
H	-0.232886	-5.798023	0.057489
O	-2.001405	-5.707763	1.905424
H	-2.496530	-5.578176	2.718552

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	1.452504
N1	C8	1.349236
N1	H2	1.007073
C3	C4	1.521072
C3	H5	1.092282
C3	H6	1.085965
C4	O19	1.347823
C4	O7	1.198003
C8	C9	1.528557
C8	O10	1.219478
C9	N11	1.449853
C9	H12	1.090606
C9	H13	1.089706
N11	C15	1.336897
N11	H14	1.009001
C15	C16	1.544268
C15	O17	1.230216
C16	C25	1.536686
C16	N21	1.506024
C16	H18	1.084906
O19	H20	0.967165
N21	H23	1.049638
N21	H22	1.018902
N21	H24	1.016950
C25	C28	1.509923
C25	H27	1.095813
C25	H26	1.092228
C28	C30	1.396680
C28	C29	1.388451
C29	C31	1.391744
C29	H32	1.084737
C30	C33	1.380572
C30	H34	1.085613
C31	C35	1.391202
C31	H36	1.084888
C33	C35	1.394721
C33	H37	1.082585
C35	O38	1.359166
O38	H39	0.960791

Total SCF energy

	Value	Units
Total Energy	-1047.12619245	Eh
Nuclear Repulsion	1818.83048346	Eh
Electronic Energy	-2865.95667591	Eh
One Electron Energy	-5021.70802279	Eh
Two Electron Energy	2155.75134687	Eh
Potential Energy	-2089.11409627	Eh
Kinetic Energy	1041.98790382	Eh
Virial Ratio	2.00493124
Dispersion correction	-0.086844880	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.61399	-3.87858	1.73541
y	4.05888	-2.12784	1.93103
z	3.63235	-2.64700	0.98534
μ [Debye]			7.05844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12619245	Eh
Final Single Point Energy	-1047.21928378
Nuclear Repulsion	1818.83048346	Eh
Zero point vibrational energy	0.32442185	Eh
Dispersion correction	-0.086844880	Eh


Total enthalpy	-1046.87157933	Eh
Final Gibbs free energy	-1046.93463262	Eh

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