/YGG YGG-H_tc_042_OptFreq

Title:	/YGG YGG-H_tc_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303863
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_042_OptFreq
N	-1.713867	1.896716	2.457733
H	-2.386641	1.639563	3.163595
C	-0.645640	2.777476	2.855538
C	0.639973	2.042339	3.209969
H	-0.407802	3.513122	2.083566
H	-0.965099	3.352986	3.723952
O	0.850970	0.874568	2.999747
C	-1.686759	1.033188	1.408122
C	-0.687174	1.285058	0.281854
O	-2.450946	0.093927	1.314916
N	0.031816	0.042210	0.044072
H	0.041677	2.063591	0.479937
H	-1.263622	1.562353	-0.603199
H	-0.499393	-0.814073	0.140270
C	1.353495	0.001000	0.014214
C	2.029466	-1.386777	-0.027599
O	2.097599	0.986483	0.015937
H	1.718854	-1.937679	-0.914366
O	1.521369	2.876295	3.765841
H	2.329186	2.385977	3.966690
N	3.484327	-1.031026	-0.173350
H	3.882410	-1.316039	-1.064177
H	3.439197	0.030073	-0.111150
H	4.049931	-1.415019	0.580130
C	1.797326	-2.225977	1.237041
H	1.944901	-1.593994	2.116658
H	2.553083	-3.018685	1.256956
C	0.420133	-2.843321	1.256910
C	0.095755	-3.866481	0.361948
C	-0.552420	-2.403021	2.146710
C	-1.166222	-4.427724	0.345916
H	0.844895	-4.244811	-0.328186
C	-1.824306	-2.957366	2.141388
H	-0.324170	-1.601421	2.840382
C	-2.136147	-3.968241	1.239072
H	-1.421418	-5.222986	-0.342846
H	-2.579434	-2.583255	2.823096
O	-3.358375	-4.545954	1.173055
H	-3.951353	-4.148070	1.815496

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	1.440519
N1	C8	1.359448
N1	H2	1.008461
C3	C4	1.522777
C3	H5	1.092558
C3	H6	1.089683
C4	O19	1.334667
C4	O7	1.205156
C8	C9	1.526790
C8	O10	1.214447
C9	N11	1.455389
C9	H13	1.092018
C9	H12	1.084700
N11	C15	1.322658
N11	H14	1.012254
C15	C16	1.544218
C15	O17	1.234856
C16	C25	1.535402
C16	N21	1.504800
C16	H18	1.089187
O19	H20	0.966085
N21	H23	1.063878
N21	H24	1.017394
N21	H22	1.016501
C25	C28	1.509360
C25	H27	1.095423
C25	H26	1.093118
C28	C29	1.397510
C28	C30	1.389772
C29	C31	1.381245
C29	H32	1.086568
C30	C33	1.387451
C30	H34	1.084362
C31	C35	1.396283
C31	H36	1.082571
C33	C35	1.390427
C33	H37	1.083929
C35	O38	1.353496
O38	H39	0.960555

Total SCF energy

	Value	Units
Total Energy	-1047.13150007	Eh
Nuclear Repulsion	1801.44994883	Eh
Electronic Energy	-2848.58144890	Eh
One Electron Energy	-4987.83775314	Eh
Two Electron Energy	2139.25630424	Eh
Potential Energy	-2089.12552565	Eh
Kinetic Energy	1041.99402558	Eh
Virial Ratio	2.00493043
Dispersion correction	-0.085071951	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.56491	-3.88140	3.68352
y	-1.07500	1.68473	0.60973
z	-2.51122	1.84817	-0.66305
μ [Debye]			9.63864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13150007	Eh
Final Single Point Energy	-1047.22215798
Nuclear Repulsion	1801.44994883	Eh
Zero point vibrational energy	0.32376271	Eh
Dispersion correction	-0.085071951	Eh


Total enthalpy	-1046.87581341	Eh
Final Gibbs free energy	-1046.93960926	Eh

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