/YGG YGG-H_cc_066_OptFreq

Title:	/YGG YGG-H_cc_066_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304093
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_066_OptFreq
N	-2.951505	-1.736683	-1.452475
H	-3.717683	-1.497330	-2.063244
C	-2.498921	-3.111482	-1.378812
C	-1.003164	-3.241998	-1.662119
H	-2.689382	-3.578040	-0.411699
H	-3.037430	-3.692931	-2.129133
O	-0.295843	-4.031521	-1.099092
C	-2.494661	-0.706407	-0.677539
C	-1.480541	-1.021591	0.430665
O	-2.855793	0.436903	-0.835245
N	-0.437970	-0.012418	0.387502
H	-1.049629	-2.014856	0.370078
H	-2.028859	-0.962332	1.375395
H	-0.764227	0.933133	0.228261
C	0.874995	-0.203204	0.205302
C	1.455992	-1.621511	0.372097
O	1.651403	0.705710	-0.064324
H	0.996072	-2.311529	-0.331848
O	-0.484489	-2.367560	-2.539728
H	-1.171604	-1.778707	-2.878415
N	2.890011	-1.455059	-0.028190
H	3.504756	-1.654119	0.769102
H	3.151228	-2.020002	-0.831471
H	2.955576	-0.430177	-0.246147
C	1.361935	-2.179173	1.810480
H	1.480095	-3.263026	1.762446
H	0.357065	-1.986666	2.186470
C	2.399876	-1.581660	2.727512
C	2.283167	-0.269828	3.198706
C	3.534599	-2.310472	3.076216
C	3.265630	0.294624	3.987252
H	1.405409	0.318835	2.954025
C	4.532700	-1.754926	3.869285
H	3.635652	-3.341800	2.750274
C	4.400189	-0.447557	4.325974
H	3.173830	1.306982	4.359727
H	5.401930	-2.343908	4.141439
O	5.324343	0.162160	5.100741
H	6.047184	-0.436797	5.305164

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	1.449252
N1	C8	1.367736
N1	H2	1.008641
C3	C4	1.527935
C3	H6	1.091355
C3	H5	1.090532
C4	O19	1.343080
C4	O7	1.200270
C8	C9	1.534893
C8	O10	1.209316
C9	N11	1.451636
C9	H13	1.093928
C9	H12	1.084404
N11	C15	1.339206
N11	H14	1.012851
C15	C16	1.541743
C15	O17	1.225411
C16	C25	1.545568
C16	N21	1.498114
C16	H18	1.087745
O19	H20	0.966221
N21	H24	1.049851
N21	H22	1.026261
N21	H23	1.016196
C25	C28	1.508407
C25	H26	1.091332
C25	H27	1.090042
C28	C29	1.398767
C28	C30	1.392967
C29	C31	1.380451
C29	H32	1.084828
C30	C33	1.390610
C30	H34	1.086318
C31	C35	1.397422
C31	H36	1.082605
C33	C35	1.391164
C33	H37	1.084679
C35	O38	1.351325
O38	H39	0.960748

Total SCF energy

	Value	Units
Total Energy	-1047.12497100	Eh
Nuclear Repulsion	1746.92932291	Eh
Electronic Energy	-2794.05429391	Eh
One Electron Energy	-4876.55994420	Eh
Two Electron Energy	2082.50565029	Eh
Potential Energy	-2090.00287245	Eh
Kinetic Energy	1042.87790144	Eh
Virial Ratio	2.00407245
Dispersion correction	-0.085624510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.47926	-1.12214	0.35712
y	-5.67176	3.86438	-1.80738
z	1.64423	-2.60692	-0.96269
μ [Debye]			5.28360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.124971	Eh
Final Single Point Energy	-1047.21059563
Nuclear Repulsion	1746.92932291	Eh
Zero point vibrational energy	0.32414925	Eh
Dispersion correction	-0.085624510	Eh


Total enthalpy	-1046.86526054	Eh
Final Gibbs free energy	-1046.93334779	Eh

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