/YGG YGG-H_cc_020_OptFreq

Title:	/YGG YGG-H_cc_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304136
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_cc_020_OptFreq
N	-1.376114	-1.076408	2.873956
H	-1.087798	-1.180771	3.835348
C	-2.798375	-1.007628	2.605197
C	-3.408259	0.390657	2.584318
H	-3.043753	-1.486843	1.655908
H	-3.327659	-1.571474	3.371286
O	-4.583540	0.583137	2.681657
C	-0.372313	-0.808372	2.026381
C	-0.706127	-0.605417	0.544984
O	0.796384	-0.782241	2.408970
N	0.248029	0.260853	-0.113665
H	-1.683225	-0.148257	0.418882
H	-0.755078	-1.588271	0.073792
H	-0.021559	1.234724	-0.138768
C	1.602590	0.153204	-0.089920
C	2.340287	-1.199247	-0.084549
O	2.327170	1.128687	-0.136147
H	3.021276	-1.125958	-0.933956
O	-2.491196	1.362574	2.406805
H	-2.963253	2.207179	2.411293
N	3.201747	-1.112029	1.142398
H	3.806309	-1.932753	1.212482
H	3.750031	-0.250973	1.101235
H	2.555964	-1.059807	1.946916
C	1.659459	-2.565292	-0.130897
H	1.044165	-2.601275	-1.032314
H	1.012566	-2.706983	0.732776
C	2.705538	-3.657937	-0.151270
C	2.976981	-4.403280	0.991993
C	3.460246	-3.908290	-1.300707
C	3.973655	-5.372890	0.999919
H	2.389701	-4.246433	1.892368
C	4.452248	-4.869499	-1.309623
H	3.259036	-3.353030	-2.211865
C	4.714844	-5.608396	-0.153804
H	4.162399	-5.951730	1.897719
H	5.029630	-5.073196	-2.202536
O	5.696432	-6.535883	-0.225849
H	5.778789	-7.009844	0.605643

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	1.449065
N1	C8	1.340837
N1	H2	1.009105
C3	C4	1.525646
C3	H5	1.091333
C3	H6	1.088557
C4	O19	1.348013
C4	O7	1.194910
C8	C9	1.532044
C8	O10	1.230004
C9	N11	1.447293
C9	H13	1.091064
C9	H12	1.086102
N11	C15	1.359039
N11	H14	1.010808
C15	C16	1.540568
C15	O17	1.216026
C16	C25	1.527008
C16	N21	1.501705
C16	H18	1.091151
O19	H20	0.967582
N21	H24	1.032963
N21	H22	1.021761
N21	H23	1.021630
C25	C28	1.512802
C25	H26	1.091986
C25	H27	1.088337
C28	C30	1.397665
C28	C29	1.391498
C29	C31	1.390527
C29	H32	1.086358
C30	C33	1.381329
C30	H34	1.085821
C31	C35	1.391367
C31	H36	1.084770
C33	C35	1.396726
C33	H37	1.082662
C35	O38	1.352382
O38	H39	0.960625

Total SCF energy

	Value	Units
Total Energy	-1047.12788845	Eh
Nuclear Repulsion	1689.54335466	Eh
Electronic Energy	-2736.67124311	Eh
One Electron Energy	-4762.70365559	Eh
Two Electron Energy	2026.03241248	Eh
Potential Energy	-2089.10806322	Eh
Kinetic Energy	1041.98017477	Eh
Virial Ratio	2.00494032
Dispersion correction	-0.083504648	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.78128	-2.31994	0.46134
y	-4.92703	4.54763	-0.37940
z	-1.15574	2.02481	0.86907
μ [Debye]			2.68045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12788845	Eh
Final Single Point Energy	-1047.21633901
Nuclear Repulsion	1689.54335466	Eh
Zero point vibrational energy	0.3250552	Eh
Dispersion correction	-0.083504648	Eh


Total enthalpy	-1046.86816946	Eh
Final Gibbs free energy	-1046.93214428	Eh

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