/YGG YGG-H_cc_107_OptFreq

Title:	/YGG YGG-H_cc_107_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304052
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_107_OptFreq
N	-2.746281	-1.042941	1.766644
H	-3.009003	-1.133311	2.736116
C	-3.736357	-0.515045	0.860055
C	-3.490479	0.933255	0.461666
H	-3.803949	-1.099976	-0.061734
H	-4.714883	-0.588635	1.331838
O	-2.421609	1.487386	0.515583
C	-1.417705	-1.215878	1.556928
C	-0.861578	-1.047472	0.137814
O	-0.659980	-1.520689	2.457192
N	0.055752	0.074240	0.087108
H	-1.633463	-0.897305	-0.614505
H	-0.342865	-1.974194	-0.101143
H	-0.376110	0.985622	0.181629
C	1.388937	0.070391	0.066162
C	2.164110	-1.259211	0.069980
O	2.065165	1.095628	0.054157
H	1.730101	-2.022502	-0.572616
O	-4.603616	1.499953	0.000633
H	-4.400402	2.403992	-0.277730
N	3.501127	-0.880247	-0.495585
H	4.239240	-1.428341	-0.040693
H	3.559409	-1.006932	-1.503061
H	3.565290	0.139972	-0.284757
C	2.378715	-1.786287	1.499654
H	1.413442	-2.111531	1.886881
H	2.695342	-0.949915	2.128442
C	3.413933	-2.882790	1.519565
C	4.697376	-2.646896	2.004596
C	3.126410	-4.149614	1.000931
C	5.674020	-3.637956	1.975508
H	4.939210	-1.683682	2.444754
C	4.084278	-5.143358	0.964800
H	2.126879	-4.369419	0.638140
C	5.368928	-4.889697	1.453325
H	6.663445	-3.437651	2.372565
H	3.859243	-6.128805	0.576694
O	6.261428	-5.904586	1.391926
H	7.097706	-5.645357	1.787311

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	1.442508
N1	C8	1.356098
N1	H2	1.008497
C3	C4	1.522085
C3	H5	1.093804
C3	H6	1.088810
C4	O19	1.331455
C4	O7	1.205177
C8	C9	1.533467
C8	O10	1.215538
C9	N11	1.449932
C9	H13	1.088567
C9	H12	1.088274
N11	C15	1.333355
N11	H14	1.012944
C15	C16	1.539074
C15	O17	1.228226
C16	C25	1.538776
C16	N21	1.500364
C16	H18	1.088075
O19	H20	0.967506
N21	H24	1.043749
N21	H22	1.025741
N21	H23	1.017081
C25	C28	1.508109
C25	H27	1.093227
C25	H26	1.089716
C28	C30	1.398747
C28	C29	1.392166
C29	C31	1.391718
C29	H32	1.086280
C30	C33	1.380704
C30	H34	1.085815
C31	C35	1.390184
C31	H36	1.084776
C33	C35	1.397614
C33	H37	1.082762
C35	O38	1.352895
O38	H39	0.960672

Total SCF energy

	Value	Units
Total Energy	-1047.13406213	Eh
Nuclear Repulsion	1669.61088992	Eh
Electronic Energy	-2716.74495204	Eh
One Electron Energy	-4723.99102737	Eh
Two Electron Energy	2007.24607533	Eh
Potential Energy	-2089.11164783	Eh
Kinetic Energy	1041.97758570	Eh
Virial Ratio	2.00494874
Dispersion correction	-0.082190774	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.87623	-3.61562	0.26061
y	-3.37171	3.56107	0.18936
z	-3.29022	1.26423	-2.02599
μ [Debye]			5.21435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13406213	Eh
Final Single Point Energy	-1047.22131997
Nuclear Repulsion	1669.61088992	Eh
Zero point vibrational energy	0.3243608	Eh
Dispersion correction	-0.082190774	Eh


Total enthalpy	-1046.87392865	Eh
Final Gibbs free energy	-1046.93813253	Eh

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