/YGG YGG-H_ct_033_OptFreq

Title:	/YGG YGG-H_ct_033_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303976
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_ct_033_OptFreq
N	-1.416347	-3.250621	1.068350
H	-1.543652	-3.657444	0.157700
C	-1.600541	-4.103851	2.238543
C	-0.229154	-4.534231	2.769966
H	-2.172051	-3.562285	2.993645
H	-2.145247	-4.994950	1.939518
O	0.272548	-5.585375	2.491508
C	-1.002756	-1.974327	1.185892
C	-0.838401	-1.223764	-0.138267
O	-0.768864	-1.439964	2.258065
N	-0.012979	-0.042646	-0.033981
H	-1.828532	-0.907926	-0.470835
H	-0.456462	-1.895504	-0.910092
H	-0.471837	0.849357	0.073338
C	1.327091	0.029793	-0.028584
C	2.164408	-1.256822	0.025123
O	1.943929	1.084967	-0.032971
H	1.732093	-2.106926	-0.499312
O	0.411051	-3.618961	3.513215
H	-0.096091	-2.790730	3.527005
N	3.444684	-0.884524	-0.661089
H	4.215557	-1.434688	-0.258950
H	3.416465	-1.021305	-1.669198
H	3.554448	0.127982	-0.469192
C	2.510704	-1.620771	1.483310
H	1.599982	-1.944983	1.980087
H	2.842357	-0.709919	1.988402
C	3.575815	-2.685488	1.540057
C	3.253912	-4.030794	1.334434
C	4.909684	-2.349732	1.762073
C	4.231201	-5.005177	1.338979
H	2.219491	-4.332068	1.209308
C	5.906016	-3.320973	1.764275
H	5.180828	-1.320016	1.980787
C	5.567250	-4.652871	1.549236
H	3.979331	-6.049573	1.205672
H	6.936740	-3.042413	1.955570
O	6.475313	-5.654392	1.541971
H	7.352651	-5.320345	1.746008

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	1.459891
N1	C8	1.346774
N1	H2	1.005482
C3	C4	1.532429
C3	H5	1.090915
C3	H6	1.086360
C4	O19	1.341641
C4	O7	1.197559
C8	C9	1.530933
C8	O10	1.220575
C9	N11	1.444727
C9	H13	1.092166
C9	H12	1.091199
N11	C15	1.342037
N11	H14	1.008830
C15	C16	1.536022
C15	O17	1.222252
C16	C25	1.542300
C16	N21	1.499533
C16	H18	1.088396
O19	H20	0.971262
N21	H24	1.036359
N21	H22	1.028903
N21	H23	1.017737
C25	C28	1.507085
C25	H27	1.093052
C25	H26	1.086883
C28	C29	1.398482
C28	C30	1.393280
C29	C31	1.380050
C29	H32	1.084642
C30	C33	1.391399
C30	H34	1.087046
C31	C35	1.397625
C31	H36	1.082577
C33	C35	1.391027
C33	H37	1.084703
C35	O38	1.351915
O38	H39	0.960698

Total SCF energy

	Value	Units
Total Energy	-1047.12178007	Eh
Nuclear Repulsion	1755.43081378	Eh
Electronic Energy	-2802.55259385	Eh
One Electron Energy	-4894.46449320	Eh
Two Electron Energy	2091.91189935	Eh
Potential Energy	-2089.08852164	Eh
Kinetic Energy	1041.96674157	Eh
Virial Ratio	2.00494741
Dispersion correction	-0.084663291	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.59796	-0.68211	-0.08416
y	3.49027	-1.64194	1.84834
z	-6.18125	2.87203	-3.30922
μ [Debye]			9.63686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12178007	Eh
Final Single Point Energy	-1047.21221714
Nuclear Repulsion	1755.43081378	Eh
Zero point vibrational energy	0.32437525	Eh
Dispersion correction	-0.084663291	Eh


Total enthalpy	-1046.86416528	Eh
Final Gibbs free energy	-1046.92774562	Eh

Report data

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