/YGG YGG-H_tt_069_OptFreq

Title:	/YGG YGG-H_tt_069_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303530
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_069_OptFreq
N	-1.243614	1.818765	-2.867821
H	-1.856510	2.489666	-2.421190
C	-1.174338	1.926444	-4.306490
C	-2.116957	3.048525	-4.727456
H	-0.156392	2.156733	-4.634145
H	-1.474456	0.989095	-4.783289
O	-2.753827	3.677861	-3.932301
C	-0.560581	0.915026	-2.171138
C	-0.765494	0.967057	-0.645960
O	0.184910	0.086062	-2.701841
N	-0.017040	-0.101986	-0.024353
H	-1.823590	0.868203	-0.404435
H	-0.416757	1.928293	-0.269757
H	-0.429122	-1.017664	-0.094690
C	1.334501	-0.037726	-0.141399
C	2.067695	-1.363993	-0.366817
O	1.964864	0.994175	-0.232280
H	1.398287	-2.224187	-0.342200
O	-2.192069	3.292710	-6.039107
H	-1.625706	2.706066	-6.550853
N	2.497881	-1.208360	-1.805247
H	3.159341	-0.430391	-1.852821
H	2.961371	-2.054329	-2.138362
H	1.671892	-0.937495	-2.374258
C	3.291644	-1.583873	0.516331
H	2.935812	-1.820537	1.521370
H	3.843586	-0.643960	0.582279
C	4.165032	-2.686170	-0.035244
C	3.744247	-4.018880	-0.000603
C	5.382281	-2.395627	-0.643508
C	4.509263	-5.027454	-0.556207
H	2.810633	-4.279143	0.489368
C	6.164300	-3.398311	-1.204856
H	5.746035	-1.372670	-0.661878
C	5.728405	-4.719266	-1.162879
H	4.191443	-6.061721	-0.517016
H	7.117393	-3.152704	-1.661107
O	6.435086	-5.748358	-1.684563
H	7.275236	-5.440528	-2.034196

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	1.444355
N1	C8	1.329904
N1	H2	1.012536
C3	C4	1.524732
C3	H5	1.093894
C3	H6	1.093632
C4	O19	1.336300
C4	O7	1.197472
C8	C9	1.539761
C8	O10	1.234740
C9	N11	1.445487
C9	H12	1.089804
C9	H13	1.089551
N11	C15	1.358121
N11	H14	1.006591
C15	C16	1.532113
C15	O17	1.212616
C16	C25	1.525237
C16	N21	1.509425
C16	H18	1.090251
O19	H20	0.962706
N21	H24	1.038941
N21	H22	1.022266
N21	H23	1.020516
C25	C28	1.510662
C25	H26	1.092122
C25	H27	1.091982
C28	C29	1.397990
C28	C30	1.391436
C29	C31	1.382450
C29	H32	1.086022
C30	C33	1.389979
C30	H34	1.085862
C31	C35	1.396187
C31	H36	1.082707
C33	C35	1.391650
C33	H37	1.084838
C35	O38	1.352990
O38	H39	0.960653

Total SCF energy

	Value	Units
Total Energy	-1047.13537376	Eh
Nuclear Repulsion	1623.85799607	Eh
Electronic Energy	-2670.99336984	Eh
One Electron Energy	-4631.86542823	Eh
Two Electron Energy	1960.87205839	Eh
Potential Energy	-2089.11589955	Eh
Kinetic Energy	1041.98052579	Eh
Virial Ratio	2.00494716
Dispersion correction	-0.080885043	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.97127	-4.36230	0.60898
y	-5.94584	4.57913	-1.36670
z	2.75225	-3.37307	-0.62082
μ [Debye]			4.11752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13537376	Eh
Final Single Point Energy	-1047.22123058
Nuclear Repulsion	1623.85799607	Eh
Zero point vibrational energy	0.32392254	Eh
Dispersion correction	-0.080885043	Eh


Total enthalpy	-1046.87394452	Eh
Final Gibbs free energy	-1046.93857059	Eh

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