/YGG YGG-H_cc_021_OptFreq

Title:	/YGG YGG-H_cc_021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304135
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_cc_021_OptFreq
N	-1.818569	-2.493331	1.351251
H	-1.800870	-3.323888	1.928243
C	-2.665792	-1.425656	1.827076
C	-3.377417	-1.896947	3.080539
H	-2.093384	-0.533483	2.093207
H	-3.432808	-1.142571	1.100381
O	-3.258999	-2.996372	3.552936
C	-0.909899	-2.428666	0.366633
C	-0.892876	-1.168888	-0.505664
O	-0.126851	-3.335793	0.122382
N	-0.088028	-0.066376	0.024551
H	-1.899576	-0.778594	-0.643650
H	-0.525689	-1.480470	-1.483979
H	-0.525343	0.842698	0.060217
C	1.252142	-0.002048	0.092146
C	2.078644	-1.292606	0.124560
O	1.874795	1.048647	0.174085
H	1.585353	-2.158723	-0.313566
O	-4.142697	-0.929258	3.581857
H	-4.564458	-1.256946	4.387864
N	3.302106	-0.934122	-0.686531
H	4.110516	-1.491709	-0.414184
H	3.155654	-1.036672	-1.689897
H	3.466884	0.065894	-0.476174
C	2.576026	-1.577769	1.555995
H	3.272595	-0.775773	1.822642
H	3.136970	-2.515876	1.529849
C	1.501506	-1.658634	2.612274
C	0.998792	-0.496533	3.197620
C	1.030054	-2.887851	3.060099
C	0.033677	-0.554484	4.188504
H	1.377515	0.472620	2.888575
C	0.069571	-2.962305	4.056971
H	1.407446	-3.804345	2.621378
C	-0.435432	-1.793064	4.621025
H	-0.349725	0.345485	4.653233
H	-0.289255	-3.927537	4.397656
O	-1.381907	-1.796049	5.592285
H	-1.703001	-2.691057	5.734327

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	1.443650
N1	C8	1.341393
N1	H2	1.011463
C3	C4	1.516474
C3	H6	1.093863
C3	H5	1.092909
C4	O19	1.331689
C4	O7	1.202463
C8	C9	1.532394
C8	O10	1.222989
C9	N11	1.464391
C9	H13	1.090417
C9	H12	1.088492
N11	C15	1.343415
N11	H14	1.009422
C15	C16	1.532872
C15	O17	1.224080
C16	C25	1.541983
C16	N21	1.511039
C16	H18	1.088783
O19	H20	0.966907
N21	H24	1.035101
N21	H23	1.019170
N21	H22	1.019119
C25	C28	1.508926
C25	H26	1.095220
C25	H27	1.093337
C28	C29	1.394930
C28	C30	1.390607
C29	C31	1.384434
C29	H32	1.085448
C30	C33	1.386299
C30	H34	1.083911
C31	C35	1.393276
C31	H36	1.083012
C33	C35	1.392950
C33	H37	1.084664
C35	O38	1.356160
O38	H39	0.961414

Total SCF energy

	Value	Units
Total Energy	-1047.11752620	Eh
Nuclear Repulsion	1845.47743320	Eh
Electronic Energy	-2892.59495940	Eh
One Electron Energy	-5075.30067832	Eh
Two Electron Energy	2182.70571892	Eh
Potential Energy	-2089.11089411	Eh
Kinetic Energy	1041.99336791	Eh
Virial Ratio	2.00491765
Dispersion correction	-0.089935135	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.17805	-5.76008	2.41798
y	1.69386	-0.95232	0.74154
z	-6.93227	3.80252	-3.12975
μ [Debye]			10.22796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1175262	Eh
Final Single Point Energy	-1047.2131998
Nuclear Repulsion	1845.4774332	Eh
Zero point vibrational energy	0.3247904	Eh
Dispersion correction	-0.089935135	Eh


Total enthalpy	-1046.86510739	Eh
Final Gibbs free energy	-1046.92831335	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License