/YGG YGG-H_cc_061_OptFreq

Title:	/YGG YGG-H_cc_061_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304098
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_061_OptFreq
N	-1.731417	-2.017974	2.580152
H	-1.502297	-2.325091	3.513838
C	-2.918656	-2.572612	1.974777
C	-2.615008	-3.829666	1.169424
H	-3.637231	-2.816074	2.756593
H	-3.415450	-1.854975	1.319313
O	-1.504683	-4.209342	0.904537
C	-0.704501	-1.442862	1.933363
C	-0.907865	-1.042687	0.471551
O	0.362180	-1.235062	2.512924
N	-0.004529	-0.000463	0.046923
H	-1.919061	-0.665161	0.325656
H	-0.817873	-1.931999	-0.153516
H	-0.365583	0.941804	0.071016
C	1.347325	-0.002792	-0.009269
C	2.197658	-1.291611	0.022457
O	1.988063	1.030817	-0.060584
H	3.018262	-1.067329	-0.657537
O	-3.739570	-4.431405	0.786656
H	-3.515497	-5.216022	0.267430
N	2.786294	-1.267076	1.408715
H	3.430109	-2.039486	1.566506
H	3.274654	-0.380636	1.547657
H	1.974886	-1.311334	2.068719
C	1.643422	-2.672486	-0.287253
H	0.954703	-3.009028	0.490078
H	2.490966	-3.368207	-0.256364
C	0.976957	-2.765256	-1.645246
C	0.154373	-3.862491	-1.913544
C	1.163981	-1.822622	-2.650145
C	-0.463463	-4.013442	-3.140139
H	-0.008231	-4.607895	-1.143653
C	0.545661	-1.959886	-3.887237
H	1.796597	-0.954659	-2.501335
C	-0.270058	-3.057246	-4.137088
H	-1.094300	-4.868164	-3.350031
H	0.704831	-1.211527	-4.656293
O	-0.904309	-3.254469	-5.318604
H	-0.679492	-2.557893	-5.940461

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	1.443481
N1	C8	1.342999
N1	H2	1.009250
C3	C4	1.523476
C3	H6	1.091531
C3	H5	1.089431
C4	O19	1.331631
C4	O7	1.202972
C8	C9	1.529180
C8	O10	1.231617
C9	N11	1.443106
C9	H13	1.090726
C9	H12	1.089187
N11	C15	1.353023
N11	H14	1.009360
C15	C16	1.544386
C15	O17	1.217180
C16	C25	1.519840
C16	N21	1.506255
C16	H18	1.089075
O19	H20	0.967175
N21	H24	1.046875
N21	H23	1.021556
N21	H22	1.017847
C25	C28	1.515562
C25	H27	1.096956
C25	H26	1.091713
C28	C29	1.397338
C28	C30	1.390453
C29	C31	1.381681
C29	H32	1.083882
C30	C33	1.389805
C30	H34	1.084300
C31	C35	1.394856
C31	H36	1.082848
C33	C35	1.389972
C33	H37	1.084815
C35	O38	1.355416
O38	H39	0.960451

Total SCF energy

	Value	Units
Total Energy	-1047.12917651	Eh
Nuclear Repulsion	1787.41409834	Eh
Electronic Energy	-2834.54327485	Eh
One Electron Energy	-4958.95589195	Eh
Two Electron Energy	2124.41261710	Eh
Potential Energy	-2089.12538175	Eh
Kinetic Energy	1041.99620524	Eh
Virial Ratio	2.00492609
Dispersion correction	-0.086703898	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.09297	-2.57992	0.51305
y	-0.14204	0.14613	0.00410
z	2.00273	0.00178	2.00451
μ [Debye]			5.25932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12917651	Eh
Final Single Point Energy	-1047.22075748
Nuclear Repulsion	1787.41409834	Eh
Zero point vibrational energy	0.32512773	Eh
Dispersion correction	-0.086703898	Eh


Total enthalpy	-1046.87315813	Eh
Final Gibbs free energy	-1046.93642481	Eh

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