/YGG YGG-H_tt_077_OptFreq

Title:	/YGG YGG-H_tt_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303522
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_tt_077_OptFreq
N	-2.772908	1.410086	1.756830
H	-2.331384	2.262478	2.064023
C	-3.828600	0.896611	2.600607
C	-3.482817	1.164079	4.049383
H	-4.791076	1.371647	2.390021
H	-3.939855	-0.172003	2.420927
O	-2.679446	1.976677	4.418613
C	-2.101009	0.588610	0.925058
C	-0.826893	1.159733	0.301006
O	-2.448159	-0.547043	0.653802
N	-0.006887	0.006787	-0.023482
H	-0.287852	1.816931	0.983827
H	-1.084599	1.729007	-0.595372
H	-0.523892	-0.866646	0.007434
C	1.313247	0.013613	0.037487
C	2.008359	-1.357903	0.054679
O	2.035473	1.007137	0.117235
H	1.538688	-2.075020	-0.616781
O	-4.187473	0.381119	4.888783
H	-4.011141	0.681481	5.791840
N	3.390398	-1.034522	-0.443586
H	4.115160	-1.563763	0.037033
H	3.494198	-1.163631	-1.448400
H	3.458816	-0.007896	-0.227583
C	2.113577	-1.905535	1.489795
H	2.738601	-1.218453	2.068274
H	2.626039	-2.871747	1.449266
C	0.769103	-2.045002	2.159398
C	0.347391	-1.109728	3.097316
C	-0.093203	-3.091191	1.827096
C	-0.905480	-1.202701	3.688708
H	1.004686	-0.294683	3.383530
C	-1.347496	-3.190665	2.398953
H	0.219500	-3.848596	1.114135
C	-1.763061	-2.238925	3.329849
H	-1.204985	-0.470914	4.431036
H	-2.022169	-3.995676	2.137886
O	-3.010292	-2.378001	3.838438
H	-3.213472	-1.676608	4.464818

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	1.445718
N1	C8	1.348375
N1	H2	1.007910
C3	C4	1.513293
C3	H5	1.093785
C3	H6	1.089311
C4	O19	1.346907
C4	O7	1.200854
C8	C9	1.529377
C8	O10	1.218114
C9	N11	1.451546
C9	H13	1.092693
C9	H12	1.090284
N11	C15	1.321559
N11	H14	1.015448
C15	C16	1.537704
C15	O17	1.230878
C16	C25	1.539652
C16	N21	1.504286
C16	H18	1.088901
O19	H20	0.967896
N21	H24	1.051332
N21	H23	1.018378
N21	H22	1.018023
C25	C28	1.508453
C25	H27	1.094452
C25	H26	1.094246
C28	C30	1.395890
C28	C29	1.390061
C29	C31	1.388551
C29	H32	1.085474
C30	C33	1.382088
C30	H34	1.086167
C31	C35	1.392115
C31	H36	1.084558
C33	C35	1.394658
C33	H37	1.082304
C35	O38	1.354101
O38	H39	0.962074

Total SCF energy

	Value	Units
Total Energy	-1047.13315527	Eh
Nuclear Repulsion	1814.49004849	Eh
Electronic Energy	-2861.62320376	Eh
One Electron Energy	-5013.46078496	Eh
Two Electron Energy	2151.83758120	Eh
Potential Energy	-2089.12713765	Eh
Kinetic Energy	1041.99398238	Eh
Virial Ratio	2.00493206
Dispersion correction	-0.086959579	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.44917	-6.44712	4.00205
y	-3.10905	2.64645	-0.46260
z	-5.15972	2.91561	-2.24411
μ [Debye]			11.72165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13315527	Eh
Final Single Point Energy	-1047.2264421
Nuclear Repulsion	1814.49004849	Eh
Zero point vibrational energy	0.32410969	Eh
Dispersion correction	-0.086959579	Eh


Total enthalpy	-1046.87911629	Eh
Final Gibbs free energy	-1046.94227754	Eh

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