/YGG YGG-H_cc_127_OptFreq

Title:	/YGG YGG-H_cc_127_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304033
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_127_OptFreq
N	-1.675766	-1.922996	2.525470
H	-1.528405	-2.273213	3.465446
C	-2.987228	-2.179646	1.967019
C	-3.747507	-3.055904	2.947111
H	-3.562789	-1.261854	1.818610
H	-2.934214	-2.703012	1.009278
O	-3.295760	-3.427822	3.995243
C	-0.661906	-1.288320	1.936155
C	-0.885168	-0.833372	0.494500
O	0.416582	-1.118421	2.511943
N	0.092144	0.119430	0.029997
H	-1.862380	-0.359669	0.405338
H	-0.915929	-1.716768	-0.148310
H	-0.200193	1.084935	0.001351
C	1.437405	0.015137	-0.048250
C	2.205043	-1.322966	0.049318
O	2.149486	0.995714	-0.166051
H	3.013704	-1.199306	-0.669734
O	-4.964051	-3.341985	2.486061
H	-5.420336	-3.890295	3.139694
N	2.835586	-1.232427	1.414124
H	3.459086	-2.013677	1.606326
H	3.354663	-0.354855	1.482130
H	2.036715	-1.211765	2.091896
C	1.566838	-2.692512	-0.129238
H	0.922527	-2.929958	0.718314
H	2.381492	-3.426382	-0.098427
C	0.797162	-2.857404	-1.421984
C	-0.151404	-3.879583	-1.511413
C	0.996381	-2.047286	-2.533481
C	-0.881858	-4.086332	-2.665804
H	-0.316635	-4.532801	-0.659561
C	0.267680	-2.240834	-3.701026
H	1.723715	-1.243075	-2.520680
C	-0.674148	-3.261301	-3.772021
H	-1.611629	-4.883167	-2.735175
H	0.438094	-1.595831	-4.556383
O	-1.420703	-3.505202	-4.874834
H	-1.180746	-2.904559	-5.585025

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	1.448333
N1	C8	1.333423
N1	H2	1.013865
C3	C4	1.518694
C3	H5	1.093452
C3	H6	1.092699
C4	O19	1.332062
C4	O7	1.200408
C8	C9	1.528134
C8	O10	1.234315
C9	N11	1.441781
C9	H13	1.092950
C9	H12	1.089627
N11	C15	1.351565
N11	H14	1.009198
C15	C16	1.545738
C15	O17	1.217566
C16	C25	1.521461
C16	N21	1.506146
C16	H18	1.089156
O19	H20	0.967510
N21	H24	1.047853
N21	H23	1.021860
N21	H22	1.017863
C25	C28	1.513533
C25	H27	1.096894
C25	H26	1.090808
C28	C29	1.397364
C28	C30	1.389750
C29	C31	1.381639
C29	H32	1.086115
C30	C33	1.389830
C30	H34	1.084405
C31	C35	1.395541
C31	H36	1.082739
C33	C35	1.390479
C33	H37	1.084761
C35	O38	1.353894
O38	H39	0.960585

Total SCF energy

	Value	Units
Total Energy	-1047.12754344	Eh
Nuclear Repulsion	1721.00413233	Eh
Electronic Energy	-2768.13167577	Eh
One Electron Energy	-4825.85496756	Eh
Two Electron Energy	2057.72329179	Eh
Potential Energy	-2089.10952371	Eh
Kinetic Energy	1041.98198027	Eh
Virial Ratio	2.00493825
Dispersion correction	-0.084698982	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.35005	-4.22641	1.12363
y	-0.68258	0.81354	0.13096
z	-2.04255	2.73471	0.69216
μ [Debye]			3.37091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12754344	Eh
Final Single Point Energy	-1047.21675393
Nuclear Repulsion	1721.00413233	Eh
Zero point vibrational energy	0.32450065	Eh
Dispersion correction	-0.084698982	Eh


Total enthalpy	-1046.86935415	Eh
Final Gibbs free energy	-1046.93337723	Eh

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