/YGG YGG-H_cc_087_OptFreq

Title:	/YGG YGG-H_cc_087_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304072
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_087_OptFreq
N	-2.968849	0.300310	-0.482718
H	-3.900528	0.602444	-0.225561
C	-2.584112	0.590701	-1.845626
C	-3.621635	1.515652	-2.454687
H	-1.612649	1.086477	-1.917688
H	-2.544605	-0.305459	-2.473766
O	-4.627028	1.860256	-1.899879
C	-2.386788	-0.603119	0.350890
C	-0.970937	-1.054925	-0.024050
O	-2.910370	-1.004081	1.365043
N	-0.054263	0.082122	0.094346
H	-0.953017	-1.449459	-1.044716
H	-0.706378	-1.837657	0.680011
H	-0.454883	1.000740	0.224573
C	1.276462	0.060912	0.087103
C	2.028121	-1.284493	0.035897
O	1.980314	1.067885	0.126921
H	1.514103	-2.052309	-0.539516
O	-3.265856	1.880320	-3.691284
H	-3.959987	2.451949	-4.047417
N	3.308439	-0.908226	-0.666038
H	4.106068	-1.441405	-0.324604
H	3.255852	-0.998719	-1.679079
H	3.399912	0.107048	-0.424642
C	2.400303	-1.779402	1.445687
H	3.011465	-1.004991	1.919634
H	3.018454	-2.675783	1.334257
C	1.195468	-2.079453	2.296364
C	0.625559	-1.081748	3.088628
C	0.594491	-3.333526	2.266147
C	-0.530089	-1.316386	3.806783
H	1.091760	-0.102725	3.141983
C	-0.567291	-3.583822	2.982353
H	1.033630	-4.133802	1.677835
C	-1.140517	-2.569547	3.747205
H	-0.982660	-0.544275	4.415228
H	-1.025453	-4.566402	2.950941
O	-2.270729	-2.737452	4.463928
H	-2.638315	-3.612878	4.319362

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	1.445637
N1	C8	1.360103
N1	H2	1.012640
C3	C4	1.517545
C3	H6	1.095091
C3	H5	1.093036
C4	O19	1.337435
C4	O7	1.198907
C8	C9	1.532757
C8	O10	1.209717
C9	N11	1.465328
C9	H12	1.094412
C9	H13	1.085524
N11	C15	1.330914
N11	H14	1.010601
C15	C16	1.541988
C15	O17	1.229222
C16	C25	1.539793
C16	N21	1.507814
C16	H18	1.088511
O19	H20	0.967165
N21	H24	1.047578
N21	H23	1.018433
N21	H22	1.018366
C25	C28	1.505094
C25	H27	1.094544
C25	H26	1.094467
C28	C29	1.395670
C28	C30	1.390966
C29	C31	1.380697
C29	H32	1.085669
C30	C33	1.387565
C30	H34	1.086000
C31	C35	1.395200
C31	H36	1.082211
C33	C35	1.393679
C33	H37	1.084603
C35	O38	1.348801
O38	H39	0.960411

Total SCF energy

	Value	Units
Total Energy	-1047.10969217	Eh
Nuclear Repulsion	1733.03486243	Eh
Electronic Energy	-2780.14455459	Eh
One Electron Energy	-4850.64986081	Eh
Two Electron Energy	2070.50530622	Eh
Potential Energy	-2089.06538146	Eh
Kinetic Energy	1041.95568929	Eh
Virial Ratio	2.00494647
Dispersion correction	-0.084097907	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.76664	-9.15353	4.61311
y	-6.32268	4.95511	-1.36757
z	-3.31855	0.21081	-3.10774
μ [Debye]			14.55922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10969217	Eh
Final Single Point Energy	-1047.19929283
Nuclear Repulsion	1733.03486243	Eh
Zero point vibrational energy	0.32329866	Eh
Dispersion correction	-0.084097907	Eh


Total enthalpy	-1046.85261029	Eh
Final Gibbs free energy	-1046.91727477	Eh

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