/YGG YGG-H_cc_016_OptFreq

Title:	/YGG YGG-H_cc_016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304140
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_016_OptFreq
N	-2.299118	-1.235080	-2.046352
H	-2.105020	-1.118958	-3.029504
C	-2.868141	-2.493802	-1.634816
C	-1.808398	-3.535790	-1.292459
H	-3.514905	-2.379492	-0.761044
H	-3.504458	-2.880779	-2.429518
O	-0.652201	-3.281793	-1.059342
C	-1.561669	-0.414868	-1.253668
C	-1.729289	-0.586411	0.265347
O	-0.810437	0.426562	-1.705366
N	-0.931035	0.373502	0.995511
H	-1.460259	-1.603159	0.550228
H	-2.774394	-0.441009	0.539633
H	-1.375296	1.241749	1.254525
C	0.400975	0.489409	0.836938
C	1.176225	-0.738760	0.332916
O	1.036225	1.487845	1.141553
H	0.717171	-1.167943	-0.551528
O	-2.332655	-4.758666	-1.247647
H	-1.641329	-5.388994	-1.002321
N	2.503301	-0.162359	-0.055769
H	2.608806	-0.069902	-1.062970
H	2.483409	0.787354	0.384439
H	3.277217	-0.695693	0.348968
C	1.344046	-1.823529	1.423754
H	1.511471	-2.778287	0.923687
H	0.394908	-1.906130	1.955338
C	2.474166	-1.530186	2.378076
C	3.714327	-2.149378	2.203691
C	2.340138	-0.599330	3.406677
C	4.793717	-1.847236	3.019218
H	3.834031	-2.906443	1.433114
C	3.408476	-0.290660	4.232833
H	1.388837	-0.106371	3.573096
C	4.642798	-0.910980	4.039254
H	5.750773	-2.336918	2.891535
H	3.283801	0.431712	5.032543
O	5.724545	-0.652021	4.808918
H	5.508740	-0.012975	5.492955

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	1.441364
N1	C8	1.358281
N1	H2	1.008834
C3	C4	1.525124
C3	H5	1.093091
C3	H6	1.089129
C4	O19	1.331270
C4	O7	1.206503
C8	C9	1.537833
C8	O10	1.215066
C9	N11	1.446299
C9	H13	1.090238
C9	H12	1.089638
N11	C15	1.346414
N11	H14	1.009113
C15	C16	1.537352
C15	O17	1.221969
C16	C25	1.547519
C16	N21	1.498147
C16	H18	1.084975
O19	H20	0.967176
N21	H23	1.046964
N21	H24	1.023329
N21	H22	1.016924
C25	C28	1.507963
C25	H27	1.090994
C25	H26	1.090716
C28	C29	1.397071
C28	C30	1.393728
C29	C31	1.386166
C29	H32	1.086860
C30	C33	1.385336
C30	H34	1.084287
C31	C35	1.392776
C31	H36	1.082611
C33	C35	1.394927
C33	H37	1.084851
C35	O38	1.352634
O38	H39	0.960655

Total SCF energy

	Value	Units
Total Energy	-1047.13568199	Eh
Nuclear Repulsion	1711.65141528	Eh
Electronic Energy	-2758.78709728	Eh
One Electron Energy	-4807.01223194	Eh
Two Electron Energy	2048.22513466	Eh
Potential Energy	-2090.02019222	Eh
Kinetic Energy	1042.88451023	Eh
Virial Ratio	2.00407636
Dispersion correction	-0.085215964	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.66842	-0.07727	-0.74569
y	-2.30438	1.51699	-0.78738
z	0.45983	-1.30276	-0.84293
μ [Debye]			3.49121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13568199	Eh
Final Single Point Energy	-1047.22618354
Nuclear Repulsion	1711.65141528	Eh
Zero point vibrational energy	0.32440032	Eh
Dispersion correction	-0.085215964	Eh


Total enthalpy	-1046.87442516	Eh
Final Gibbs free energy	-1046.94084117	Eh

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