/YGG YGG-H_tc_066_OptFreq

Title:	/YGG YGG-H_tc_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303614
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_066_OptFreq
N	-2.980485	1.650817	1.319186
H	-3.790476	1.372585	1.860643
C	-2.932168	3.045395	0.952861
C	-4.134519	3.740493	1.590314
H	-2.020851	3.533093	1.315209
H	-2.986318	3.188493	-0.132204
O	-4.930661	3.156816	2.263373
C	-2.069533	0.710579	1.026099
C	-0.849191	1.160294	0.220196
O	-2.171717	-0.458597	1.367458
N	-0.031811	-0.016017	0.014842
H	-0.277727	1.914395	0.764807
H	-1.158481	1.598956	-0.731972
H	-0.527953	-0.878460	0.202797
C	1.294874	0.023137	0.029150
C	2.032470	-1.332144	-0.035727
O	1.971189	1.047848	0.045355
H	1.972275	-1.694229	-1.063500
O	-4.242909	5.052733	1.347718
H	-3.534370	5.379235	0.784047
N	3.456537	-0.947224	0.228200
H	4.127328	-1.406302	-0.381156
H	3.454442	0.091383	0.095882
H	3.684460	-1.144191	1.210936
C	1.568014	-2.412718	0.953515
H	2.074957	-3.347049	0.701022
H	0.504167	-2.596005	0.795564
C	1.851539	-2.031809	2.385411
C	0.958566	-1.253906	3.121627
C	3.047452	-2.423709	2.994098
C	1.259430	-0.862740	4.416381
H	0.000405	-0.974445	2.696489
C	3.364599	-2.031018	4.284681
H	3.729539	-3.088855	2.469087
C	2.468802	-1.239946	5.000373
H	0.545671	-0.273265	4.982251
H	4.284420	-2.347018	4.760115
O	2.822167	-0.886034	6.255984
H	2.121575	-0.381673	6.677617

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	1.442698
N1	C8	1.341559
N1	H2	1.013249
C3	C4	1.528122
C3	H6	1.095799
C3	H5	1.095283
C4	O19	1.338871
C4	O7	1.194793
C8	C9	1.530019
C8	O10	1.222268
C9	N11	1.447062
C9	H13	1.093027
C9	H12	1.091715
N11	C15	1.327340
N11	H14	1.012567
C15	C16	1.544359
C15	O17	1.227883
C16	C25	1.536867
C16	N21	1.498595
C16	H18	1.091351
O19	H20	0.962474
N21	H23	1.047004
N21	H24	1.027869
N21	H22	1.015888
C25	C28	1.508577
C25	H26	1.092574
C25	H27	1.091015
C28	C30	1.397960
C28	C29	1.394470
C29	C31	1.385611
C29	H32	1.084856
C30	C33	1.385782
C30	H34	1.087795
C31	C35	1.394959
C31	H36	1.084962
C33	C35	1.393005
C33	H37	1.082573
C35	O38	1.351547
O38	H39	0.960720

Total SCF energy

	Value	Units
Total Energy	-1047.12744550	Eh
Nuclear Repulsion	1670.48433356	Eh
Electronic Energy	-2717.61177906	Eh
One Electron Energy	-4724.98264456	Eh
Two Electron Energy	2007.37086551	Eh
Potential Energy	-2089.08871491	Eh
Kinetic Energy	1041.96126941	Eh
Virial Ratio	2.00495813
Dispersion correction	-0.081689714	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.88952	-7.13305	3.75647
y	-5.23437	4.63490	-0.59947
z	-6.18042	3.46398	-2.71644
μ [Debye]			11.88125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1274455	Eh
Final Single Point Energy	-1047.21438137
Nuclear Repulsion	1670.48433356	Eh
Zero point vibrational energy	0.323134	Eh
Dispersion correction	-0.081689714	Eh


Total enthalpy	-1046.86803997	Eh
Final Gibbs free energy	-1046.93242888	Eh

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