/YGG YGG-H_ct_060_OptFreq

Title:	/YGG YGG-H_ct_060_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303950
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_060_OptFreq
N	-2.291717	-2.233812	1.777494
H	-2.700342	-2.687601	0.979088
C	-2.597568	-2.734027	3.099678
C	-1.567474	-3.690727	3.681006
H	-2.689211	-1.906418	3.801715
H	-3.553729	-3.256737	3.075762
O	-1.588702	-4.058141	4.818516
C	-1.269056	-1.370978	1.606302
C	-0.899627	-1.072731	0.146960
O	-0.651458	-0.870933	2.525425
N	-0.001078	0.052431	0.048242
H	-1.796798	-0.858903	-0.436883
H	-0.445891	-1.964113	-0.288905
H	-0.394565	0.968528	0.209216
C	1.335041	0.053790	0.002763
C	2.105275	-1.278425	-0.140499
O	1.994079	1.087991	0.003648
H	1.735557	-1.814491	-1.014884
O	-0.646402	-4.108506	2.781805
H	-0.073776	-4.726411	3.256072
N	3.504309	-0.820216	-0.428008
H	3.861071	-1.113862	-1.332216
H	3.413215	0.228279	-0.373904
H	4.130902	-1.124364	0.327600
C	2.109597	-2.198196	1.102727
H	1.094835	-2.296538	1.479792
H	2.432935	-3.190153	0.779314
C	3.026766	-1.687464	2.186211
C	2.650010	-0.616760	3.004291
C	4.294372	-2.241075	2.355397
C	3.517630	-0.113950	3.953114
H	1.656316	-0.194038	2.911480
C	5.177302	-1.742239	3.307401
H	4.595318	-3.099598	1.760347
C	4.789086	-0.672495	4.107697
H	3.227754	0.707147	4.596458
H	6.154400	-2.195589	3.435170
O	5.587272	-0.132259	5.055620
H	6.422041	-0.604759	5.108015

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	1.446351
N1	C8	1.348935
N1	H2	1.005162
C3	C4	1.521286
C3	H6	1.089973
C3	H5	1.089124
C4	O19	1.353320
C4	O7	1.195564
C8	C9	1.534636
C8	O10	1.215014
C9	N11	1.443304
C9	H12	1.091563
C9	H13	1.091062
N11	C15	1.336893
N11	H14	1.009940
C15	C16	1.545504
C15	O17	1.226337
C16	C25	1.546483
C16	N21	1.499971
C16	H18	1.090233
O19	H20	0.966766
N21	H23	1.053834
N21	H24	1.027652
N21	H22	1.015431
C25	C28	1.508636
C25	H27	1.092301
C25	H26	1.087010
C28	C29	1.399145
C28	C30	1.393533
C29	C31	1.380524
C29	H32	1.083852
C30	C33	1.390940
C30	H34	1.087067
C31	C35	1.397308
C31	H36	1.082645
C33	C35	1.391236
C33	H37	1.084699
C35	O38	1.351856
O38	H39	0.960646

Total SCF energy

	Value	Units
Total Energy	-1047.12866052	Eh
Nuclear Repulsion	1736.18350115	Eh
Electronic Energy	-2783.31216167	Eh
One Electron Energy	-4856.90843943	Eh
Two Electron Energy	2073.59627777	Eh
Potential Energy	-2089.10949476	Eh
Kinetic Energy	1041.98083425	Eh
Virial Ratio	2.00494042
Dispersion correction	-0.084006056	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.03035	-1.93620	1.09414
y	-2.63722	1.75264	-0.88458
z	-9.47164	5.12235	-4.34928
μ [Debye]			11.61907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12866052	Eh
Final Single Point Energy	-1047.21753075
Nuclear Repulsion	1736.18350115	Eh
Zero point vibrational energy	0.32362071	Eh
Dispersion correction	-0.084006056	Eh


Total enthalpy	-1046.87058569	Eh
Final Gibbs free energy	-1046.93464544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License