/YGG YGG-H_ct_099_OptFreq

Title:	/YGG YGG-H_ct_099_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303912
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_099_OptFreq
N	-3.138460	-1.511035	0.822174
H	-2.859463	-2.479735	0.843882
C	-4.405840	-1.197471	1.440171
C	-4.963400	-2.445413	2.081418
H	-4.281277	-0.435808	2.214092
H	-5.128917	-0.809192	0.719586
O	-4.370213	-3.496504	2.158358
C	-2.248041	-0.548633	0.521895
C	-0.931699	-1.054802	-0.072961
O	-2.449164	0.642994	0.661607
N	0.006550	0.049550	-0.042836
H	-1.125124	-1.376874	-1.100936
H	-0.571265	-1.900842	0.506554
H	-0.435696	0.961936	0.032775
C	1.329513	0.014820	-0.010938
C	2.074794	-1.339237	0.042292
O	2.052624	1.012520	-0.011717
H	1.585733	-2.128351	-0.525912
O	-6.186949	-2.243291	2.559437
H	-6.501018	-3.063310	2.964412
N	3.387732	-0.995541	-0.609424
H	4.175115	-1.484244	-0.188688
H	3.392619	-1.155738	-1.614915
H	3.433446	0.043359	-0.431026
C	2.368623	-1.773280	1.491031
H	2.970065	-0.988322	1.959503
H	2.971720	-2.685598	1.456540
C	1.112950	-2.004814	2.289647
C	0.476761	-3.242668	2.282684
C	0.517222	-0.949590	2.979816
C	-0.749565	-3.418109	2.909853
H	0.934263	-4.086545	1.775099
C	-0.700969	-1.109223	3.613512
H	1.004499	0.019532	3.010639
C	-1.348141	-2.343268	3.566560
H	-1.239058	-4.385734	2.897221
H	-1.170476	-0.288534	4.140800
O	-2.550996	-2.437337	4.176816
H	-2.984570	-3.260583	3.928605

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	1.444470
N1	C8	1.345077
N1	H2	1.008311
C3	C4	1.509778
C3	H5	1.092978
C3	H6	1.092174
C4	O19	1.329070
C4	O7	1.209373
C8	C9	1.530626
C8	O10	1.216530
C9	N11	1.449418
C9	H12	1.094475
C9	H13	1.086984
N11	C15	1.323803
N11	H14	1.016733
C15	C16	1.546528
C15	O17	1.232191
C16	C25	1.540641
C16	N21	1.505545
C16	H18	1.088456
O19	H20	0.966993
N21	H24	1.055097
N21	H23	1.018184
N21	H22	1.017753
C25	C28	1.506025
C25	H26	1.094238
C25	H27	1.094185
C28	C30	1.394533
C28	C29	1.391786
C29	C31	1.388523
C29	H32	1.085854
C30	C33	1.382405
C30	H34	1.085167
C31	C35	1.394575
C31	H36	1.084464
C33	C35	1.394239
C33	H37	1.082589
C35	O38	1.352080
O38	H39	0.962979

Total SCF energy

	Value	Units
Total Energy	-1047.13171902	Eh
Nuclear Repulsion	1798.88934313	Eh
Electronic Energy	-2846.02106215	Eh
One Electron Energy	-4981.96924973	Eh
Two Electron Energy	2135.94818758	Eh
Potential Energy	-2089.12130076	Eh
Kinetic Energy	1041.98958174	Eh
Virial Ratio	2.00493492
Dispersion correction	-0.087762683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.98340	-8.12582	3.85758
y	-3.40026	1.76199	-1.63828
z	-4.77844	2.17874	-2.59970
μ [Debye]			12.53581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13171902	Eh
Final Single Point Energy	-1047.22556847
Nuclear Repulsion	1798.88934313	Eh
Zero point vibrational energy	0.32396053	Eh
Dispersion correction	-0.087762683	Eh


Total enthalpy	-1046.87857658	Eh
Final Gibbs free energy	-1046.94177036	Eh

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