/YGG YGG-H_cc_113_OptFreq

Title:	/YGG YGG-H_cc_113_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304046
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_113_OptFreq
N	-1.588473	-2.221135	2.553516
H	-1.330151	-2.557396	3.469255
C	-2.780491	-2.773162	1.941753
C	-2.557660	-4.083421	1.196601
H	-3.512104	-2.970707	2.727419
H	-3.243003	-2.072091	1.251524
O	-3.191470	-4.422825	0.239801
C	-0.640619	-1.498417	1.938242
C	-0.920096	-1.057249	0.501896
O	0.416164	-1.222292	2.507572
N	-0.022745	-0.029740	0.035489
H	-1.928142	-0.650904	0.432968
H	-0.900423	-1.932776	-0.151633
H	-0.388073	0.911031	0.023069
C	1.326218	-0.029145	-0.045401
C	2.191305	-1.308093	0.013223
O	1.963077	1.004102	-0.138770
H	2.976707	-1.110099	-0.714684
O	-1.587252	-4.826595	1.763500
H	-1.571347	-5.680912	1.310664
N	2.841396	-1.194127	1.368018
H	3.297221	-0.281696	1.436690
H	2.065329	-1.235992	2.065190
H	3.523785	-1.930849	1.534544
C	1.651997	-2.716430	-0.190758
H	1.038431	-3.023881	0.657869
H	2.518149	-3.389511	-0.192927
C	0.873242	-2.890756	-1.477737
C	1.051357	-2.068118	-2.589238
C	-0.067493	-3.913950	-1.562481
C	0.309420	-2.255002	-3.743578
H	1.773071	-1.258727	-2.578775
C	-0.820417	-4.112954	-2.708332
H	-0.222596	-4.568916	-0.711691
C	-0.632702	-3.278769	-3.808460
H	0.447348	-1.614108	-4.605091
H	-1.558196	-4.907316	-2.741712
O	-1.334086	-3.406495	-4.959031
H	-1.943340	-4.146953	-4.902611

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	1.449101
N1	C8	1.341384
N1	H2	1.009148
C3	C4	1.523707
C3	H5	1.091583
C3	H6	1.087122
C4	O19	1.347358
C4	O7	1.196819
C8	C9	1.528341
C8	O10	1.231735
C9	N11	1.441717
C9	H13	1.092719
C9	H12	1.089047
N11	C15	1.351386
N11	H14	1.009291
C15	C16	1.545160
C15	O17	1.217336
C16	C25	1.521800
C16	N21	1.507009
C16	H18	1.088993
O19	H20	0.967042
N21	H23	1.044070
N21	H22	1.022263
N21	H24	1.017912
C25	C28	1.514320
C25	H27	1.096933
C25	H26	1.091401
C28	C29	1.394236
C28	C30	1.392512
C29	C31	1.384882
C29	H32	1.084479
C30	C33	1.385450
C30	H34	1.084841
C31	C35	1.392804
C31	H36	1.082577
C33	C35	1.393335
C33	H37	1.084640
C35	O38	1.353539
O38	H39	0.960548

Total SCF energy

	Value	Units
Total Energy	-1047.12026320	Eh
Nuclear Repulsion	1801.05615989	Eh
Electronic Energy	-2848.17642309	Eh
One Electron Energy	-4985.53080994	Eh
Two Electron Energy	2137.35438685	Eh
Potential Energy	-2089.10713071	Eh
Kinetic Energy	1041.98686751	Eh
Virial Ratio	2.00492655
Dispersion correction	-0.087167677	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.00402	-2.75569	1.24833
y	-0.97892	0.45306	-0.52585
z	3.13727	-0.62477	2.51250
μ [Debye]			7.25526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1202632	Eh
Final Single Point Energy	-1047.21256247
Nuclear Repulsion	1801.05615989	Eh
Zero point vibrational energy	0.32479608	Eh
Dispersion correction	-0.087167677	Eh


Total enthalpy	-1046.86492219	Eh
Final Gibbs free energy	-1046.92837608	Eh

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