/YGG YGG-H_cc_086_OptFreq

Title:	/YGG YGG-H_cc_086_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304073
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_086_OptFreq
N	-0.760018	-1.891148	-2.387134
H	-0.584616	-2.654999	-3.021508
C	-0.864479	-0.571094	-2.939197
C	0.483243	0.106229	-3.135262
H	-1.350070	-0.618923	-3.916586
H	-1.491339	0.077826	-2.328515
O	1.558023	-0.425838	-2.964746
C	-0.676303	-2.246932	-1.074979
C	-0.883203	-1.174252	-0.000511
O	-0.455279	-3.396136	-0.748552
N	0.019512	-0.030946	-0.091198
H	-0.795573	-1.678177	0.960048
H	-1.898950	-0.784650	-0.083396
H	-0.379534	0.891470	-0.000664
C	1.363868	-0.031208	-0.045486
C	2.132787	-1.359234	-0.006149
O	2.028896	0.993764	-0.059346
H	1.582632	-2.205601	-0.407860
O	0.336723	1.361053	-3.533491
H	1.206718	1.763723	-3.663765
N	3.300501	-1.097361	-0.914419
H	4.028746	-1.801655	-0.821346
H	2.963675	-1.037555	-1.885057
H	3.656038	-0.166507	-0.661684
C	2.629695	-1.658735	1.412514
H	3.243160	-0.820903	1.754728
H	3.260867	-2.551462	1.379802
C	1.464539	-1.874778	2.346236
C	0.926144	-0.807768	3.065042
C	0.859814	-3.123074	2.449332
C	-0.196434	-0.975319	3.856782
H	1.392002	0.171056	3.007570
C	-0.262046	-3.308259	3.243430
H	1.253567	-3.966748	1.893092
C	-0.795736	-2.231614	3.948018
H	-0.612692	-0.152813	4.424662
H	-0.722454	-4.287943	3.312280
O	-1.891499	-2.339835	4.737439
H	-2.194543	-3.250865	4.767582

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	1.434653
N1	C8	1.362109
N1	H2	1.008298
C3	C4	1.521040
C3	H5	1.092417
C3	H6	1.089488
C4	O19	1.324627
C4	O7	1.211331
C8	C9	1.532296
C8	O10	1.214939
C9	N11	1.459543
C9	H13	1.091055
C9	H12	1.088252
N11	C15	1.345133
N11	H14	1.009101
C15	C16	1.535069
C15	O17	1.221893
C16	C25	1.532718
C16	N21	1.502361
C16	H18	1.086453
O19	H20	0.967474
N21	H23	1.029158
N21	H24	1.027994
N21	H22	1.017366
C25	C28	1.508675
C25	H27	1.093805
C25	H26	1.093349
C28	C29	1.394655
C28	C30	1.390886
C29	C31	1.383874
C29	H32	1.085552
C30	C33	1.386887
C30	H34	1.084541
C31	C35	1.394906
C31	H36	1.082716
C33	C35	1.392995
C33	H37	1.084664
C35	O38	1.354841
O38	H39	0.960583

Total SCF energy

	Value	Units
Total Energy	-1047.13273611	Eh
Nuclear Repulsion	1821.88110344	Eh
Electronic Energy	-2869.01383955	Eh
One Electron Energy	-5027.55638268	Eh
Two Electron Energy	2158.54254313	Eh
Potential Energy	-2089.13146752	Eh
Kinetic Energy	1041.99873141	Eh
Virial Ratio	2.00492707
Dispersion correction	-0.089239217	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.33885	-1.83712	1.50172
y	-1.22292	1.53971	0.31679
z	0.13812	-2.42399	-2.28587
μ [Debye]			6.99837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13273611	Eh
Final Single Point Energy	-1047.22682267
Nuclear Repulsion	1821.88110344	Eh
Zero point vibrational energy	0.32490779	Eh
Dispersion correction	-0.089239217	Eh


Total enthalpy	-1046.87885291	Eh
Final Gibbs free energy	-1046.94226895	Eh

Report data

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