/YGG YGG-H_ct_007_OptFreq

Title:	/YGG YGG-H_ct_007_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304002
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_ct_007_OptFreq
N	-0.304507	-2.850748	-2.062520
H	-0.570449	-3.495762	-1.337606
C	0.405536	-3.373926	-3.228170
C	1.901535	-3.157680	-2.973844
H	0.217746	-4.440630	-3.311473
H	0.063742	-2.867166	-4.130049
O	2.608071	-3.960835	-2.433544
C	-0.305854	-1.522668	-1.816031
C	-0.704626	-1.075758	-0.406047
O	0.095404	-0.707424	-2.633669
N	0.154838	0.013690	0.027133
H	-0.668427	-1.910670	0.297506
H	-1.731403	-0.711032	-0.421458
H	-0.215651	0.947532	-0.070445
C	1.506844	-0.022835	-0.066595
C	2.195355	-1.395696	-0.010644
O	2.205963	0.970597	-0.128415
H	1.678627	-2.143543	-0.601246
O	2.375937	-1.927868	-3.270849
H	1.633628	-1.327292	-3.478678
N	3.529612	-1.172789	-0.645611
H	4.271087	-1.665409	-0.145486
H	3.511729	-1.443195	-1.635926
H	3.695763	-0.153671	-0.563404
C	2.347274	-1.912132	1.440665
H	2.481646	-2.994632	1.395845
H	1.403633	-1.725562	1.957426
C	3.505979	-1.288604	2.177118
C	3.421480	-0.006062	2.725278
C	4.711875	-1.977172	2.286905
C	4.506252	0.571888	3.354908
H	2.492528	0.549610	2.666268
C	5.813081	-1.407189	2.914492
H	4.793269	-2.992323	1.906734
C	5.711705	-0.126703	3.449972
H	4.441207	1.562137	3.787505
H	6.739283	-1.964977	3.001727
O	6.734777	0.493703	4.079752
H	7.506085	-0.077565	4.119959

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	1.461717
N1	C8	1.350761
N1	H2	1.006116
C3	C4	1.532794
C3	H6	1.089502
C3	H5	1.086307
C4	O19	1.351187
C4	O7	1.198405
C8	C9	1.531928
C8	O10	1.222359
C9	N11	1.453692
C9	H12	1.092417
C9	H13	1.089740
N11	C15	1.355743
N11	H14	1.009378
C15	C16	1.536856
C15	O17	1.216345
C16	C25	1.547929
C16	N21	1.494360
C16	H18	1.084017
O19	H20	0.977193
N21	H24	1.035841
N21	H23	1.026724
N21	H22	1.021070
C25	C28	1.507895
C25	H27	1.091929
C25	H26	1.091728
C28	C29	1.397331
C28	C30	1.392970
C29	C31	1.381011
C29	H32	1.084069
C30	C33	1.389748
C30	H34	1.087054
C31	C35	1.396490
C31	H36	1.082573
C33	C35	1.391639
C33	H37	1.084706
C35	O38	1.352110
O38	H39	0.960666

Total SCF energy

	Value	Units
Total Energy	-1047.12590946	Eh
Nuclear Repulsion	1770.70403526	Eh
Electronic Energy	-2817.82994472	Eh
One Electron Energy	-4924.05035840	Eh
Two Electron Energy	2106.22041368	Eh
Potential Energy	-2089.10020555	Eh
Kinetic Energy	1041.97429609	Eh
Virial Ratio	2.00494409
Dispersion correction	-0.087818541	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68553	1.34397	-1.34157
y	-4.32894	2.91132	-1.41761
z	2.34213	-2.76692	-0.42479
μ [Debye]			5.07716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12590946	Eh
Final Single Point Energy	-1047.21924182
Nuclear Repulsion	1770.70403526	Eh
Zero point vibrational energy	0.32499591	Eh
Dispersion correction	-0.087818541	Eh


Total enthalpy	-1046.87098487	Eh
Final Gibbs free energy	-1046.93366063	Eh

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