/YGG YGG-H_ct_050_OptFreq

Title:	/YGG YGG-H_ct_050_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303960
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_050_OptFreq
N	-2.333486	-2.199649	1.297099
H	-3.078382	-1.590888	0.990576
C	-2.681405	-3.133242	2.344852
C	-4.136179	-2.913688	2.699033
H	-2.536295	-4.166652	2.022419
H	-2.065018	-2.984003	3.234154
O	-4.832613	-2.084674	2.173370
C	-1.108141	-2.155773	0.763253
C	-0.890126	-1.134443	-0.352991
O	-0.188614	-2.883135	1.115501
N	-0.008885	-0.037267	0.035782
H	-1.828379	-0.687418	-0.678746
H	-0.477074	-1.674664	-1.206660
H	-0.422450	0.881570	0.092292
C	1.336580	-0.005981	0.043827
C	2.135246	-1.309584	0.102284
O	1.978950	1.034665	0.069071
H	1.646702	-2.170074	-0.346544
O	-4.537994	-3.747527	3.657528
H	-5.469368	-3.568128	3.846619
N	3.400528	-1.002545	-0.649125
H	4.158393	-1.590566	-0.280134
H	3.581368	-0.001515	-0.467699
H	3.317370	-1.143771	-1.653472
C	2.542249	-1.619552	1.555017
H	1.634552	-1.870920	2.097968
H	2.967994	-0.713862	1.994835
C	3.537279	-2.752225	1.589613
C	4.887775	-2.517076	1.831998
C	3.125336	-4.062637	1.320462
C	5.815201	-3.554856	1.806782
H	5.227060	-1.514972	2.079592
C	4.035160	-5.100614	1.293283
H	2.072687	-4.264520	1.150753
C	5.388984	-4.850069	1.535551
H	6.861213	-3.355024	2.013347
H	3.721101	-6.118471	1.098823
O	6.227392	-5.911455	1.495025
H	7.123931	-5.643776	1.712719

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	1.445832
N1	C8	1.337306
N1	H2	1.009662
C3	C4	1.513280
C3	H6	1.092274
C3	H5	1.092225
C4	O19	1.332462
C4	O7	1.203581
C8	C9	1.528609
C8	O10	1.224199
C9	N11	1.459974
C9	H13	1.091422
C9	H12	1.089159
N11	C15	1.345853
N11	H14	1.009203
C15	C16	1.529923
C15	O17	1.223201
C16	C25	1.540183
C16	N21	1.503272
C16	H18	1.086538
O19	H20	0.967159
N21	H23	1.033286
N21	H22	1.027756
N21	H24	1.017631
C25	C28	1.508055
C25	H27	1.093148
C25	H26	1.087150
C28	C30	1.399757
C28	C29	1.392079
C29	C31	1.392028
C29	H32	1.086568
C30	C33	1.380549
C30	H34	1.085186
C31	C35	1.390253
C31	H36	1.084778
C33	C35	1.397965
C33	H37	1.082811
C35	O38	1.353185
O38	H39	0.960638

Total SCF energy

	Value	Units
Total Energy	-1047.13706590	Eh
Nuclear Repulsion	1655.63127986	Eh
Electronic Energy	-2702.76834576	Eh
One Electron Energy	-4696.11336531	Eh
Two Electron Energy	1993.34501956	Eh
Potential Energy	-2089.11490105	Eh
Kinetic Energy	1041.97783515	Eh
Virial Ratio	2.00495138
Dispersion correction	-0.080952362	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.14229	-5.97557	1.16671
y	1.86996	-0.75746	1.11250
z	-4.01480	2.10667	-1.90813
μ [Debye]			6.34932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1370659	Eh
Final Single Point Energy	-1047.22303238
Nuclear Repulsion	1655.63127986	Eh
Zero point vibrational energy	0.32423109	Eh
Dispersion correction	-0.080952362	Eh


Total enthalpy	-1046.87544931	Eh
Final Gibbs free energy	-1046.94003379	Eh

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