/YGG YGG-H_ct_014_OptFreq

Title:	/YGG YGG-H_ct_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303995
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_014_OptFreq
N	-1.896982	-2.863968	1.453125
H	-2.222169	-3.267920	0.590684
C	-1.861405	-3.722509	2.611704
C	-0.586360	-4.552815	2.635027
H	-1.898984	-3.124442	3.521908
H	-2.724204	-4.388372	2.616079
O	0.271875	-4.512189	1.788653
C	-1.012858	-1.835642	1.381831
C	-0.785383	-1.287172	-0.030495
O	-0.417514	-1.391958	2.339741
N	0.014788	-0.086797	-0.034990
H	-1.740021	-1.071865	-0.513310
H	-0.305062	-2.068842	-0.622129
H	-0.451308	0.782769	0.180062
C	1.350672	0.009699	-0.016128
C	2.220826	-1.253182	-0.150173
O	1.942246	1.077060	0.087902
H	1.826677	-1.987728	-0.849671
O	-0.540272	-5.336098	3.712306
H	0.281704	-5.844254	3.689601
N	3.508576	-0.724184	-0.710886
H	4.294488	-1.278182	-0.349864
H	3.530337	-0.725976	-1.727949
H	3.534325	0.262609	-0.383153
C	2.519826	-1.898921	1.217329
H	1.614584	-2.389332	1.565816
H	2.748182	-1.104870	1.932117
C	3.662389	-2.877618	1.113711
C	3.464856	-4.144135	0.553560
C	4.946520	-2.529166	1.525287
C	4.516024	-5.026407	0.400168
H	2.464793	-4.451865	0.267311
C	6.015057	-3.408760	1.377077
H	5.119216	-1.568559	2.003006
C	5.800962	-4.660120	0.810029
H	4.365308	-6.012652	-0.020710
H	7.004880	-3.124535	1.717992
O	6.785653	-5.571518	0.634350
H	7.619123	-5.241397	0.979649

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	1.442451
N1	C8	1.358018
N1	H2	1.006344
C3	C4	1.521740
C3	H6	1.089869
C3	H5	1.089756
C4	O19	1.332736
C4	O7	1.206054
C8	C9	1.532067
C8	O10	1.211974
C9	N11	1.442634
C9	H13	1.091672
C9	H12	1.091238
N11	C15	1.339497
N11	H14	1.009771
C15	C16	1.539482
C15	O17	1.224762
C16	C25	1.541571
C16	N21	1.500846
C16	H18	1.088214
O19	H20	0.966635
N21	H24	1.040112
N21	H22	1.027087
N21	H23	1.017297
C25	C28	1.507990
C25	H27	1.092513
C25	H26	1.086927
C28	C29	1.398876
C28	C30	1.392769
C29	C31	1.380901
C29	H32	1.084787
C30	C33	1.391913
C30	H34	1.086649
C31	C35	1.397576
C31	H36	1.082836
C33	C35	1.390425
C33	H37	1.084784
C35	O38	1.353191
O38	H39	0.960668

Total SCF energy

	Value	Units
Total Energy	-1047.13734659	Eh
Nuclear Repulsion	1735.77076419	Eh
Electronic Energy	-2782.90811078	Eh
One Electron Energy	-4856.27590949	Eh
Two Electron Energy	2073.36779870	Eh
Potential Energy	-2089.13107334	Eh
Kinetic Energy	1041.99372675	Eh
Virial Ratio	2.00493633
Dispersion correction	-0.083289396	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.50045	-1.24130	0.25915
y	1.68065	-1.10209	0.57856
z	-4.67691	2.44371	-2.23319
μ [Debye]			5.90061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13734659	Eh
Final Single Point Energy	-1047.22621074
Nuclear Repulsion	1735.77076419	Eh
Zero point vibrational energy	0.32400718	Eh
Dispersion correction	-0.083289396	Eh


Total enthalpy	-1046.87836556	Eh
Final Gibbs free energy	-1046.94237675	Eh

Report data

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