/YGG YGG-H_ct_105_OptFreq

Title:	/YGG YGG-H_ct_105_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303906
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_105_OptFreq
N	-1.551816	-0.773293	2.302528
H	-1.299998	0.185705	2.141270
C	-2.008504	-1.154108	3.636202
C	-0.846385	-1.734450	4.448568
H	-2.374809	-0.268859	4.148314
H	-2.816937	-1.880254	3.539048
O	-0.320298	-1.136990	5.343437
C	-1.360690	-1.688728	1.335385
C	-0.878430	-1.177419	-0.023686
O	-1.558234	-2.884198	1.496687
N	-0.003906	-0.018467	0.033594
H	-1.755133	-0.921652	-0.621467
H	-0.394441	-2.015105	-0.521416
H	-0.416363	0.899639	-0.045845
C	1.341687	0.010967	0.030636
C	2.140424	-1.308862	-0.052837
O	1.966676	1.062043	0.028756
H	1.880395	-1.802408	-0.990730
O	-0.416913	-2.937631	4.045463
H	-0.942536	-3.247988	3.288207
N	3.562004	-0.839833	-0.154390
H	4.064644	-1.216392	-0.953115
H	3.482010	0.201108	-0.208549
H	4.054364	-1.073742	0.719629
C	2.019456	-2.294299	1.128906
H	2.442599	-3.247770	0.805261
H	0.970439	-2.489422	1.337877
C	2.742479	-1.806269	2.358080
C	2.190368	-0.828491	3.182377
C	4.002381	-2.314186	2.685598
C	2.858898	-0.376389	4.304888
H	1.205401	-0.430917	2.968031
C	4.693353	-1.859956	3.797841
H	4.436599	-3.110837	2.087038
C	4.118424	-0.889916	4.616194
H	2.390003	0.352860	4.955808
H	5.661084	-2.265957	4.063350
O	4.823470	-0.495324	5.698172
H	4.314272	0.123768	6.228119

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	1.460230
N1	C8	1.345331
N1	H2	1.004537
C3	C4	1.532076
C3	H6	1.091005
C3	H5	1.086326
C4	O19	1.339621
C4	O7	1.197713
C8	C9	1.530061
C8	O10	1.222371
C9	N11	1.453012
C9	H12	1.091498
C9	H13	1.087979
N11	C15	1.345918
N11	H14	1.009629
C15	C16	1.544959
C15	O17	1.222855
C16	C25	1.543449
C16	N21	1.500397
C16	H18	1.091259
O19	H20	0.972645
N21	H23	1.045414
N21	H24	1.030068
N21	H22	1.016073
C25	C28	1.507251
C25	H26	1.092201
C25	H27	1.087280
C28	C30	1.397355
C28	C29	1.392962
C29	C31	1.382519
C29	H32	1.083591
C30	C33	1.385948
C30	H34	1.086955
C31	C35	1.395359
C31	H36	1.084142
C33	C35	1.393278
C33	H37	1.082513
C35	O38	1.350359
O38	H39	0.960938

Total SCF energy

	Value	Units
Total Energy	-1047.11712910	Eh
Nuclear Repulsion	1810.48893009	Eh
Electronic Energy	-2857.60605919	Eh
One Electron Energy	-5004.15885757	Eh
Two Electron Energy	2146.55279838	Eh
Potential Energy	-2089.08759225	Eh
Kinetic Energy	1041.97046316	Eh
Virial Ratio	2.00493936
Dispersion correction	-0.087192469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.80917	-1.12146	0.68771
y	-0.49681	1.47051	0.97370
z	-9.36339	5.21815	-4.14523
μ [Debye]			10.96337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1171291	Eh
Final Single Point Energy	-1047.21016003
Nuclear Repulsion	1810.48893009	Eh
Zero point vibrational energy	0.32441679	Eh
Dispersion correction	-0.087192469	Eh


Total enthalpy	-1046.86284235	Eh
Final Gibbs free energy	-1046.92593526	Eh

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