/YGG YGG-H_tc_057_OptFreq

Title:	/YGG YGG-H_tc_057_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303623
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_057_OptFreq
N	-1.473847	1.604445	2.966904
H	-1.252709	1.608501	3.950763
C	-2.628722	2.349322	2.494358
C	-3.751995	1.479317	1.917845
H	-3.043539	2.905243	3.335792
H	-2.363242	3.080168	1.731195
O	-4.528848	1.910327	1.122263
C	-0.586150	0.955845	2.182880
C	-0.782107	1.068120	0.659679
O	0.338812	0.312216	2.664856
N	-0.043058	0.008489	0.011128
H	-0.406691	2.039981	0.335750
H	-1.829855	1.000361	0.373474
H	-0.460080	-0.898686	0.131249
C	1.304486	0.047350	0.111981
C	2.059312	-1.279069	0.346673
O	1.965011	1.065166	0.156951
H	2.886599	-1.310916	-0.362745
O	-3.811005	0.204758	2.349515
H	-3.119705	0.026086	2.997025
N	2.664993	-0.974209	1.698529
H	3.257053	-1.723137	2.049307
H	3.200506	-0.106765	1.603282
H	1.889075	-0.770402	2.353315
C	1.333679	-2.632881	0.353847
H	2.100173	-3.408410	0.445609
H	0.902443	-2.763724	-0.641469
C	0.274969	-2.823778	1.418794
C	0.619003	-3.062514	2.746777
C	-1.084124	-2.749842	1.106963
C	-0.342877	-3.135842	3.743532
H	1.656312	-3.224999	3.025693
C	-2.059944	-2.810998	2.086503
H	-1.398388	-2.663822	0.069457
C	-1.687252	-2.977751	3.418844
H	-0.047915	-3.320996	4.770825
H	-3.111505	-2.746122	1.835881
O	-2.678747	-2.985826	4.343225
H	-2.333960	-3.213297	5.210729

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	1.453230
N1	C8	1.350326
N1	H2	1.008413
C3	C4	1.533303
C3	H5	1.090474
C3	H6	1.089511
C4	O19	1.346968
C4	O7	1.192569
C8	C9	1.539853
C8	O10	1.225608
C9	N11	1.445555
C9	H12	1.091046
C9	H13	1.088247
N11	C15	1.351871
N11	H14	1.005636
C15	C16	1.544095
C15	O17	1.214193
C16	C25	1.536034
C16	N21	1.512383
C16	H18	1.090271
O19	H20	0.963892
N21	H24	1.035534
N21	H23	1.023868
N21	H22	1.017091
C25	C28	1.513744
C25	H26	1.094248
C25	H27	1.092583
C28	C30	1.396366
C28	C29	1.392441
C29	C31	1.387123
C29	H32	1.086373
C30	C33	1.384003
C30	H34	1.087465
C31	C35	1.392034
C31	H36	1.084719
C33	C35	1.393499
C33	H37	1.082959
C35	O38	1.355584
O38	H39	0.960825

Total SCF energy

	Value	Units
Total Energy	-1047.10845682	Eh
Nuclear Repulsion	1870.63704031	Eh
Electronic Energy	-2917.74549714	Eh
One Electron Energy	-5124.01714971	Eh
Two Electron Energy	2206.27165258	Eh
Potential Energy	-2089.09246548	Eh
Kinetic Energy	1041.98400866	Eh
Virial Ratio	2.00491797
Dispersion correction	-0.088667004	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.93089	-5.19339	3.73750
y	-3.88730	2.87891	-1.00839
z	0.37637	0.96609	1.34246
μ [Debye]			10.41454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10845682	Eh
Final Single Point Energy	-1047.20662019
Nuclear Repulsion	1870.63704031	Eh
Zero point vibrational energy	0.32457649	Eh
Dispersion correction	-0.088667004	Eh


Total enthalpy	-1046.85791894	Eh
Final Gibbs free energy	-1046.92018674	Eh

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