/YGG YGG-H_ct_067_OptFreq

Title:	/YGG YGG-H_ct_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303943
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_067_OptFreq
N	-2.781086	0.661943	-0.422856
H	-2.619515	0.730424	0.572564
C	-3.945383	1.375889	-0.900310
C	-4.553790	2.107211	0.276119
H	-3.685795	2.094932	-1.679984
H	-4.684548	0.692893	-1.325643
O	-4.123346	2.037477	1.399103
C	-2.141748	-0.242807	-1.192680
C	-0.958472	-0.944261	-0.508477
O	-2.447923	-0.491610	-2.340941
N	0.003688	0.043024	-0.004749
H	-0.521340	-1.578839	-1.275663
H	-1.363228	-1.559281	0.304944
H	-0.324088	0.999931	-0.021773
C	1.370552	0.017488	-0.032372
C	2.168248	-1.291391	0.079072
O	2.036166	1.025695	-0.059973
H	2.894711	-1.108847	0.870810
O	-5.614254	2.826073	-0.086633
H	-5.967310	3.267768	0.697984
N	1.337077	-2.471567	0.532707
H	1.939292	-3.203805	0.908956
H	0.662260	-2.208943	1.250407
H	0.839724	-2.860339	-0.281473
C	2.869993	-1.656186	-1.238506
H	3.541767	-2.501997	-1.066880
H	3.487630	-0.798551	-1.504456
C	1.846178	-1.964004	-2.298803
C	1.273844	-0.932316	-3.044250
C	1.338116	-3.255667	-2.456173
C	0.190256	-1.168941	-3.869900
H	1.670715	0.074024	-2.961876
C	0.244576	-3.505202	-3.275238
H	1.820252	-4.093758	-1.956808
C	-0.355574	-2.451139	-3.960058
H	-0.258101	-0.354137	-4.425976
H	-0.154241	-4.504741	-3.394174
O	-1.447256	-2.729589	-4.699331
H	-1.881213	-1.916694	-4.973693

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	1.446813
N1	C8	1.349057
N1	H2	1.010770
C3	C4	1.512936
C3	H6	1.092592
C3	H5	1.091925
C4	O19	1.331516
C4	O7	1.204673
C8	C9	1.536331
C8	O10	1.214146
C9	N11	1.467728
C9	H13	1.097147
C9	H12	1.087358
N11	C15	1.367382
N11	H14	1.011631
C15	C16	1.536848
C15	O17	1.208423
C16	C25	1.536728
C16	N21	1.513091
C16	H18	1.089917
O19	H20	0.967144
N21	H24	1.030239
N21	H22	1.019999
N21	H23	1.019531
C25	C28	1.505715
C25	H26	1.093678
C25	H27	1.089836
C28	C30	1.396884
C28	C29	1.395578
C29	C31	1.382697
C29	H32	1.084902
C30	C33	1.388872
C30	H34	1.088217
C31	C35	1.396456
C31	H36	1.083582
C33	C35	1.392913
C33	H37	1.082718
C35	O38	1.347527
O38	H39	0.961453

Total SCF energy

	Value	Units
Total Energy	-1047.10155480	Eh
Nuclear Repulsion	1756.59996016	Eh
Electronic Energy	-2803.70151495	Eh
One Electron Energy	-4896.74846537	Eh
Two Electron Energy	2093.04695041	Eh
Potential Energy	-2089.05693805	Eh
Kinetic Energy	1041.95538325	Eh
Virial Ratio	2.00493896
Dispersion correction	-0.086428902	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.00426	-6.55359	1.45067
y	-8.00264	5.86401	-2.13863
z	2.72739	-0.38650	2.34089
μ [Debye]			8.86281

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1015548	Eh
Final Single Point Energy	-1047.19420849
Nuclear Repulsion	1756.59996016	Eh
Zero point vibrational energy	0.3238773	Eh
Dispersion correction	-0.086428902	Eh


Total enthalpy	-1046.84663231	Eh
Final Gibbs free energy	-1046.91074831	Eh

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