/YGG YGG-H_tc_060_OptFreq

Title:	/YGG YGG-H_tc_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303620
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_060_OptFreq
N	-0.919468	1.597208	2.591667
H	-1.508746	1.638040	3.409311
C	0.509171	1.660988	2.787380
C	1.049707	0.396307	3.438719
H	1.034094	1.819295	1.849934
H	0.756499	2.494478	3.450982
O	1.958704	-0.288916	3.012946
C	-1.604113	1.353442	1.431771
C	-0.808308	1.254948	0.127353
O	-2.806646	1.214012	1.427868
N	-0.053204	0.010218	0.080898
H	-1.539407	1.275554	-0.678245
H	-0.112686	2.082256	0.000021
H	-0.566535	-0.860139	0.068050
C	1.276465	-0.024970	0.007979
C	1.968082	-1.403891	0.014907
O	2.002808	0.962056	-0.045951
H	2.192991	-1.653836	-1.023857
O	0.410002	0.108455	4.565278
H	0.794069	-0.686276	4.960898
N	3.280262	-1.094575	0.679505
H	3.974275	-1.826897	0.555425
H	3.595898	-0.196114	0.289719
H	3.096732	-0.919019	1.679594
C	1.291343	-2.583116	0.716375
H	1.105804	-2.320472	1.758860
H	1.998840	-3.419436	0.716863
C	0.000964	-3.009344	0.053655
C	-0.023331	-3.430089	-1.278344
C	-1.200139	-2.975827	0.756441
C	-1.207131	-3.786672	-1.894534
H	0.897945	-3.492521	-1.849353
C	-2.399429	-3.328163	0.150733
H	-1.209490	-2.665420	1.796614
C	-2.406518	-3.731820	-1.181248
H	-1.227146	-4.115074	-2.925920
H	-3.324477	-3.288321	0.715408
O	-3.531599	-4.084501	-1.840954
H	-4.298183	-4.021516	-1.265117

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	1.443392
N1	C8	1.368766
N1	H2	1.008691
C3	C4	1.521788
C3	H6	1.093730
C3	H5	1.086007
C4	O19	1.327108
C4	O7	1.215355
C8	C9	1.531180
C8	O10	1.210596
C9	N11	1.456603
C9	H13	1.088367
C9	H12	1.088080
N11	C15	1.332132
N11	H14	1.010542
C15	C16	1.542662
C15	O17	1.226663
C16	C25	1.529903
C16	N21	1.503058
C16	H18	1.091827
O19	H20	0.967275
N21	H24	1.031834
N21	H23	1.028976
N21	H22	1.016536
C25	C28	1.511935
C25	H27	1.095438
C25	H26	1.090954
C28	C29	1.397082
C28	C30	1.392006
C29	C31	1.381385
C29	H32	1.085679
C30	C33	1.388999
C30	H34	1.085541
C31	C35	1.396537
C31	H36	1.082592
C33	C35	1.391820
C33	H37	1.084509
C35	O38	1.351075
O38	H39	0.960836

Total SCF energy

	Value	Units
Total Energy	-1047.13065810	Eh
Nuclear Repulsion	1814.46411798	Eh
Electronic Energy	-2861.59477608	Eh
One Electron Energy	-5012.12333019	Eh
Two Electron Energy	2150.52855412	Eh
Potential Energy	-2089.12615471	Eh
Kinetic Energy	1041.99549662	Eh
Virial Ratio	2.00492820
Dispersion correction	-0.085789339	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.36350	-3.96467	3.39883
y	-2.77543	1.93654	-0.83889
z	-0.73039	1.68465	0.95427
μ [Debye]			9.22306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1306581	Eh
Final Single Point Energy	-1047.22378136
Nuclear Repulsion	1814.46411798	Eh
Zero point vibrational energy	0.32499701	Eh
Dispersion correction	-0.085789339	Eh


Total enthalpy	-1046.87519047	Eh
Final Gibbs free energy	-1046.93825269	Eh

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