/YGG YGG-H_tc_006_OptFreq

Title:	/YGG YGG-H_tc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303899
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_tc_006_OptFreq
N	-1.221009	2.432945	2.553523
H	-1.168531	2.490112	3.558439
C	-2.116498	3.332431	1.866439
C	-3.548491	2.850513	1.660911
H	-2.180055	4.267593	2.421529
H	-1.728478	3.599046	0.881526
O	-4.425058	3.572377	1.282916
C	-0.586210	1.364072	2.024252
C	-0.717230	1.163028	0.506208
O	0.073968	0.590756	2.693474
N	0.046446	-0.002850	0.110058
H	-0.334611	2.033285	-0.025968
H	-1.760525	1.017077	0.230085
H	-0.374516	-0.897900	0.299089
C	1.384793	0.062295	0.143655
C	2.144973	-1.268323	0.224789
O	2.033500	1.098982	0.136230
H	1.817612	-1.981699	-0.530483
O	-3.713517	1.537577	1.917079
H	-4.648187	1.337358	1.769585
N	3.565739	-0.891085	-0.063940
H	4.197225	-1.395959	0.568355
H	3.838301	-1.081381	-1.025222
H	3.584772	0.140263	0.088559
C	2.050679	-1.870988	1.641735
H	1.052367	-2.295799	1.756358
H	2.123542	-1.064591	2.373631
C	3.122359	-2.907945	1.865477
C	4.222997	-2.625527	2.670104
C	3.071134	-4.150300	1.224500
C	5.249894	-3.549574	2.836246
H	4.272600	-1.680772	3.203355
C	4.081978	-5.077716	1.380302
H	2.215482	-4.405531	0.606486
C	5.181638	-4.779173	2.190171
H	6.091745	-3.316117	3.479214
H	4.037940	-6.045369	0.896538
O	6.136590	-5.729187	2.302705
H	6.826777	-5.448791	2.909439

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	1.443281
N1	C8	1.351143
N1	H2	1.007908
C3	C4	1.524825
C3	H6	1.091649
C3	H5	1.089354
C4	O19	1.347834
C4	O7	1.196803
C8	C9	1.536894
C8	O10	1.217255
C9	N11	1.448933
C9	H12	1.089475
C9	H13	1.089041
N11	C15	1.340353
N11	H14	1.007004
C15	C16	1.534601
C15	O17	1.222946
C16	C25	1.542671
C16	N21	1.498082
C16	H18	1.089269
O19	H20	0.967187
N21	H24	1.042735
N21	H22	1.026387
N21	H23	1.017136
C25	C28	1.507925
C25	H27	1.091447
C25	H26	1.090976
C28	C30	1.398900
C28	C29	1.392332
C29	C31	1.391396
C29	H32	1.085992
C30	C33	1.380645
C30	H34	1.085921
C31	C35	1.390678
C31	H36	1.084723
C33	C35	1.397951
C33	H37	1.082737
C35	O38	1.351711
O38	H39	0.960784

Total SCF energy

	Value	Units
Total Energy	-1047.13355826	Eh
Nuclear Repulsion	1647.34335816	Eh
Electronic Energy	-2694.47691642	Eh
One Electron Energy	-4679.49415838	Eh
Two Electron Energy	1985.01724196	Eh
Potential Energy	-2089.11200845	Eh
Kinetic Energy	1041.97845018	Eh
Virial Ratio	2.00494742
Dispersion correction	-0.081255828	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.32864	-4.33529	1.99335
y	-3.14586	2.24042	-0.90544
z	-2.85797	1.45168	-1.40629
μ [Debye]			6.61401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13355826	Eh
Final Single Point Energy	-1047.22014913
Nuclear Repulsion	1647.34335816	Eh
Zero point vibrational energy	0.32369777	Eh
Dispersion correction	-0.081255828	Eh


Total enthalpy	-1046.87285664	Eh
Final Gibbs free energy	-1046.93732726	Eh

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