/YGG YGG-H_tt_079_OptFreq

Title:	/YGG YGG-H_tt_079_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303520
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_tt_079_OptFreq
N	-0.083251	1.018084	-2.563366
H	-0.031798	0.035470	-2.366576
C	0.578904	1.474672	-3.752294
C	1.912873	0.785397	-3.937519
H	-0.012028	1.307797	-4.657422
H	0.740560	2.551598	-3.670507
O	2.356457	-0.081100	-3.206517
C	-0.352640	1.872609	-1.528332
C	-0.699323	1.188821	-0.198646
O	-0.343411	3.074298	-1.633355
N	0.040299	-0.055021	-0.016372
H	-1.766411	0.970369	-0.165068
H	-0.460627	1.900683	0.588893
H	-0.442997	-0.936524	-0.005063
C	1.383919	-0.017024	-0.012280
C	2.139645	-1.347295	-0.064550
O	2.030904	1.015870	0.000961
H	1.622156	-2.093645	-0.667371
O	2.542336	1.215036	-5.019266
H	3.376038	0.736567	-5.122138
N	3.408000	-1.003575	-0.776184
H	4.114202	-1.724854	-0.613441
H	3.228376	-0.849613	-1.779405
H	3.708961	-0.095132	-0.399414
C	2.465885	-1.896216	1.331694
H	1.529506	-2.223246	1.788565
H	2.855169	-1.081169	1.946947
C	3.464968	-3.025184	1.255189
C	4.789422	-2.831187	1.636514
C	3.096912	-4.275680	0.749461
C	5.728532	-3.849697	1.519544
H	5.096963	-1.878490	2.057220
C	4.018201	-5.297394	0.626583
H	2.066112	-4.462292	0.463272
C	5.344336	-5.087255	1.012900
H	6.752728	-3.683121	1.835598
H	3.732365	-6.270656	0.248093
O	6.197965	-6.125761	0.871182
H	7.070376	-5.897655	1.202732

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	1.435434
N1	C8	1.368970
N1	H2	1.003446
C3	C4	1.512905
C3	H5	1.093757
C3	H6	1.092058
C4	O19	1.323250
C4	O7	1.217353
C8	C9	1.534868
C8	O10	1.206305
C9	N11	1.458563
C9	H12	1.089736
C9	H13	1.088091
N11	C15	1.344163
N11	H14	1.005361
C15	C16	1.530841
C15	O17	1.218866
C16	C25	1.535332
C16	N21	1.494420
C16	H18	1.090058
O19	H20	0.966734
N21	H23	1.030738
N21	H24	1.028495
N21	H22	1.022472
C25	C28	1.509499
C25	H27	1.092877
C25	H26	1.092010
C28	C30	1.398201
C28	C29	1.391841
C29	C31	1.390314
C29	H32	1.085913
C30	C33	1.381221
C30	H34	1.085945
C31	C35	1.391346
C31	H36	1.084719
C33	C35	1.397152
C33	H37	1.082680
C35	O38	1.351762
O38	H39	0.960759

Total SCF energy

	Value	Units
Total Energy	-1047.14337050	Eh
Nuclear Repulsion	1700.81281453	Eh
Electronic Energy	-2747.95618504	Eh
One Electron Energy	-4785.40189292	Eh
Two Electron Energy	2037.44570788	Eh
Potential Energy	-2089.14155071	Eh
Kinetic Energy	1041.99818021	Eh
Virial Ratio	2.00493781
Dispersion correction	-0.082520416	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49283	0.29409	0.78692
y	-4.66426	2.95885	-1.70542
z	3.51648	-3.85988	-0.34340
μ [Debye]			4.85318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1433705	Eh
Final Single Point Energy	-1047.23102995
Nuclear Repulsion	1700.81281453	Eh
Zero point vibrational energy	0.32390748	Eh
Dispersion correction	-0.082520416	Eh


Total enthalpy	-1046.88379444	Eh
Final Gibbs free energy	-1046.94787863	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License