/YGG YGG-H_cc_048_OptFreq

Title:	/YGG YGG-H_cc_048_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304109
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_cc_048_OptFreq
N	-1.896882	-1.047768	2.780419
H	-1.725496	-1.139729	3.770781
C	-3.196349	-0.556521	2.375950
C	-3.159792	0.901646	1.933754
H	-3.620035	-1.146937	1.560097
H	-3.883262	-0.659512	3.214154
O	-2.161411	1.483349	1.597805
C	-0.788889	-1.125753	2.029921
C	-0.888950	-0.979432	0.514002
O	0.303877	-1.356440	2.557706
N	0.029280	0.025272	0.028358
H	-1.884261	-0.694443	0.189679
H	-0.682608	-1.947447	0.063318
H	-0.318217	0.973864	0.083653
C	1.378635	-0.015935	-0.037407
C	2.204102	-1.322343	0.045548
O	2.049091	0.997092	-0.121972
H	3.052672	-1.116392	-0.604717
O	-4.382862	1.426733	1.930582
H	-4.331255	2.338939	1.611850
N	2.732955	-1.293409	1.455610
H	3.383838	-2.055100	1.635615
H	3.201032	-0.401260	1.622921
H	1.888254	-1.367493	2.078275
C	1.652587	-2.710201	-0.249310
H	2.508858	-3.395932	-0.247594
H	1.004197	-3.040753	0.564551
C	0.925718	-2.818255	-1.572186
C	1.177012	-1.963697	-2.639784
C	-0.020737	-3.830005	-1.745098
C	0.503603	-2.107518	-3.845906
H	1.904651	-1.163511	-2.559208
C	-0.697570	-3.987630	-2.940039
H	-0.228515	-4.515522	-0.928872
C	-0.435864	-3.121450	-4.000997
H	0.713553	-1.428938	-4.665835
H	-1.427322	-4.776252	-3.073267
O	-1.129502	-3.317381	-5.148358
H	-0.853090	-2.688551	-5.819661

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	1.446905
N1	C8	1.340514
N1	H2	1.009280
C3	C4	1.524180
C3	H5	1.092574
C3	H6	1.088597
C4	O19	1.331025
C4	O7	1.203331
C8	C9	1.526248
C8	O10	1.235278
C9	N11	1.445139
C9	H13	1.087541
C9	H12	1.084918
N11	C15	1.351585
N11	H14	1.011750
C15	C16	1.547572
C15	O17	1.217738
C16	C25	1.522255
C16	N21	1.506253
C16	H18	1.088729
O19	H20	0.967664
N21	H24	1.052008
N21	H23	1.021283
N21	H22	1.017951
C25	C28	1.513280
C25	H26	1.097010
C25	H27	1.091808
C28	C30	1.396178
C28	C29	1.390390
C29	C31	1.388846
C29	H32	1.084550
C30	C33	1.382329
C30	H34	1.085970
C31	C35	1.390938
C31	H36	1.084820
C33	C35	1.394414
C33	H37	1.082688
C35	O38	1.354976
O38	H39	0.960457

Total SCF energy

	Value	Units
Total Energy	-1047.12883473	Eh
Nuclear Repulsion	1751.33204352	Eh
Electronic Energy	-2798.46087825	Eh
One Electron Energy	-4886.97429692	Eh
Two Electron Energy	2088.51341867	Eh
Potential Energy	-2089.11876968	Eh
Kinetic Energy	1041.98993496	Eh
Virial Ratio	2.00493181
Dispersion correction	-0.085246712	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.89399	-3.38009	0.51390
y	-6.04516	5.62768	-0.41748
z	1.51348	0.51173	2.02521
μ [Debye]			5.41579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12883473	Eh
Final Single Point Energy	-1047.2191139
Nuclear Repulsion	1751.33204352	Eh
Zero point vibrational energy	0.32529051	Eh
Dispersion correction	-0.085246712	Eh


Total enthalpy	-1046.87134259	Eh
Final Gibbs free energy	-1046.9348169	Eh

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