/YGG YGG-H_ct_074_OptFreq

Title:	/YGG YGG-H_ct_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303936
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_074_OptFreq
N	-3.350148	-1.273647	-0.442301
H	-3.188666	-2.259190	-0.322379
C	-4.713031	-0.828457	-0.728643
C	-5.448379	-0.374430	0.538586
H	-4.668353	-0.013460	-1.453220
H	-5.266008	-1.660048	-1.156120
O	-6.386339	-0.968031	0.981035
C	-2.351356	-0.406389	-0.237675
C	-0.977725	-1.019043	0.060084
O	-2.491246	0.809218	-0.264214
N	-0.044576	0.079250	0.194759
H	-0.699581	-1.694216	-0.753009
H	-1.064561	-1.602332	0.980635
H	-0.488093	0.993524	0.153394
C	1.286089	0.060245	0.115984
C	2.020740	-1.297626	0.106284
O	1.974157	1.074086	0.056664
H	1.680329	-1.895097	-0.739972
O	-4.954302	0.725779	1.124945
H	-4.203419	1.077078	0.621431
N	3.447184	-0.905150	-0.131149
H	3.849950	-1.289385	-0.980776
H	3.381439	0.147134	-0.178530
H	4.021643	-1.150331	0.683555
C	1.904394	-2.094095	1.424298
H	2.221987	-3.121171	1.234179
H	0.854276	-2.137661	1.708739
C	2.740020	-1.491798	2.526212
C	2.336135	-0.336903	3.195017
C	3.977830	-2.050493	2.855104
C	3.141711	0.247625	4.157381
H	1.375058	0.114608	2.972647
C	4.796910	-1.473726	3.812662
H	4.297725	-2.973168	2.378060
C	4.380456	-0.316303	4.467148
H	2.808307	1.141818	4.672893
H	5.749960	-1.913770	4.077144
O	5.214890	0.205703	5.391117
H	4.827909	0.983245	5.802250

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	1.462066
N1	C8	1.338504
N1	H2	1.005859
C3	C4	1.533867
C3	H5	1.091434
C3	H6	1.086307
C4	O19	1.341040
C4	O7	1.194944
C8	C9	1.533254
C8	O10	1.223917
C9	N11	1.447464
C9	H13	1.093243
C9	H12	1.092860
N11	C15	1.333130
N11	H14	1.017013
C15	C16	1.543898
C15	O17	1.226715
C16	C25	1.544364
C16	N21	1.498384
C16	H18	1.090413
O19	H20	0.969929
N21	H23	1.055400
N21	H24	1.026577
N21	H22	1.015738
C25	C28	1.508392
C25	H26	1.091740
C25	H27	1.088831
C28	C30	1.397313
C28	C29	1.394348
C29	C31	1.384475
C29	H32	1.084887
C30	C33	1.385810
C30	H34	1.086845
C31	C35	1.395872
C31	H36	1.084662
C33	C35	1.393346
C33	H37	1.082540
C35	O38	1.349996
O38	H39	0.960914

Total SCF energy

	Value	Units
Total Energy	-1047.12067956	Eh
Nuclear Repulsion	1652.18029304	Eh
Electronic Energy	-2699.30097260	Eh
One Electron Energy	-4687.79338147	Eh
Two Electron Energy	1988.49240887	Eh
Potential Energy	-2089.07075288	Eh
Kinetic Energy	1041.95007332	Eh
Virial Ratio	2.00496243
Dispersion correction	-0.081797296	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.57588	-6.36313	4.21275
y	-7.34874	5.27006	-2.07869
z	-4.26957	1.95039	-2.31917
μ [Debye]			13.31639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12067956	Eh
Final Single Point Energy	-1047.20805975
Nuclear Repulsion	1652.18029304	Eh
Zero point vibrational energy	0.32363173	Eh
Dispersion correction	-0.081797296	Eh


Total enthalpy	-1046.861226	Eh
Final Gibbs free energy	-1046.92540047	Eh

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