/YGG YGG-H_cc_080_OptFreq

Title:	/YGG YGG-H_cc_080_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304079
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_080_OptFreq
N	-1.899968	-0.900856	-2.261555
H	-2.773026	-0.789789	-2.756361
C	-0.716730	-0.367868	-2.907999
C	0.462180	-1.326130	-2.873418
H	-0.953246	-0.205148	-3.962247
H	-0.375526	0.584212	-2.504227
O	1.608217	-0.943905	-2.905785
C	-2.111378	-1.076658	-0.901239
C	-0.912379	-1.180040	0.048488
O	-3.226841	-1.241699	-0.474732
N	-0.018402	-0.036033	-0.000276
H	-0.363419	-2.090031	-0.184778
H	-1.331668	-1.305711	1.045904
H	-0.429898	0.874900	0.150029
C	1.326388	-0.010587	0.016754
C	2.135793	-1.317696	0.007810
O	1.965877	1.029791	0.047487
H	1.640305	-2.144727	-0.493816
O	0.176445	-2.621092	-2.785691
H	-0.786807	-2.733602	-2.760111
N	3.344298	-0.964567	-0.806345
H	4.139445	-1.566692	-0.606401
H	3.088567	-1.014365	-1.804410
H	3.557075	0.018248	-0.575707
C	2.545257	-1.709020	1.433522
H	3.072278	-0.867944	1.890948
H	3.240580	-2.551909	1.375434
C	1.336590	-2.087814	2.252428
C	0.714603	-1.159880	3.079683
C	0.783214	-3.364349	2.146784
C	-0.440555	-1.486444	3.777610
H	1.134530	-0.165061	3.188993
C	-0.367165	-3.705690	2.833923
H	1.264620	-4.112604	1.523620
C	-0.987206	-2.762294	3.654450
H	-0.908431	-0.754407	4.427356
H	-0.793372	-4.698328	2.762785
O	-2.107220	-3.151378	4.304552
H	-2.439570	-2.444080	4.863269

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	1.449834
N1	C8	1.387826
N1	H2	1.009653
C3	C4	1.519635
C3	H5	1.092637
C3	H6	1.088994
C4	O19	1.329010
C4	O7	1.208530
C8	C9	1.533058
C8	O10	1.205572
C9	N11	1.452696
C9	H13	1.089236
C9	H12	1.088050
N11	C15	1.345139
N11	H14	1.010801
C15	C16	1.537449
C15	O17	1.221588
C16	C25	1.534096
C16	N21	1.499344
C16	H18	1.086792
O19	H20	0.970138
N21	H24	1.031694
N21	H23	1.031510
N21	H22	1.017247
C25	C28	1.508300
C25	H27	1.094217
C25	H26	1.092885
C28	C30	1.395323
C28	C29	1.390065
C29	C31	1.388573
C29	H32	1.085335
C30	C33	1.382767
C30	H34	1.086265
C31	C35	1.393481
C31	H36	1.084876
C33	C35	1.395604
C33	H37	1.082609
C35	O38	1.352202
O38	H39	0.960673

Total SCF energy

	Value	Units
Total Energy	-1047.12079715	Eh
Nuclear Repulsion	1823.73140652	Eh
Electronic Energy	-2870.85220367	Eh
One Electron Energy	-5030.05063232	Eh
Two Electron Energy	2159.19842865	Eh
Potential Energy	-2089.10590112	Eh
Kinetic Energy	1041.98510397	Eh
Virial Ratio	2.00492876
Dispersion correction	-0.089194569	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.48679	-4.45398	2.03282
y	-0.26352	0.62719	0.36367
z	0.34483	-1.81798	-1.47315
μ [Debye]			6.44775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12079715	Eh
Final Single Point Energy	-1047.21597526
Nuclear Repulsion	1823.73140652	Eh
Zero point vibrational energy	0.32505192	Eh
Dispersion correction	-0.089194569	Eh


Total enthalpy	-1046.86788155	Eh
Final Gibbs free energy	-1046.93075175	Eh

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