/YGG YGG-H_cc_149_OptFreq

Title:	/YGG YGG-H_cc_149_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304013
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_149_OptFreq
N	-1.903465	-2.193826	1.603943
H	-1.805842	-2.918593	2.299160
C	-3.036919	-1.297332	1.738143
C	-2.729458	-0.062943	2.578180
H	-3.407629	-0.992717	0.760956
H	-3.834370	-1.835005	2.247666
O	-2.911418	0.023650	3.759651
C	-0.983111	-2.261151	0.615682
C	-0.907275	-1.131697	-0.411673
O	-0.190870	-3.184864	0.530507
N	-0.035318	-0.033565	-0.004016
H	-1.878291	-0.688808	-0.618661
H	-0.549750	-1.583484	-1.336737
H	-0.472355	0.866863	0.119323
C	1.302024	-0.000516	0.049678
C	2.112697	-1.301361	0.104638
O	1.949059	1.039519	0.101370
H	1.591656	-2.182460	-0.263863
O	-2.227860	0.947037	1.836028
H	-2.076002	1.694351	2.431445
N	3.302673	-0.994462	-0.776253
H	4.114385	-1.555453	-0.521305
H	3.108947	-1.126695	-1.767939
H	3.491776	0.008930	-0.605623
C	2.678890	-1.516608	1.524182
H	3.364269	-0.686733	1.725976
H	3.263261	-2.440937	1.509321
C	1.649079	-1.587750	2.623506
C	1.110104	-0.424613	3.166890
C	1.235569	-2.815113	3.134499
C	0.145934	-0.481371	4.160934
H	1.453818	0.544845	2.819931
C	0.276639	-2.888256	4.129415
H	1.652175	-3.732886	2.736126
C	-0.295006	-1.718652	4.627381
H	-0.262107	0.429376	4.583473
H	-0.047885	-3.842417	4.526468
O	-1.269441	-1.846716	5.557626
H	-1.742007	-1.014851	5.658116

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	1.451354
N1	C8	1.352126
N1	H2	1.009031
C3	C4	1.524438
C3	H5	1.088628
C3	H6	1.088409
C4	O19	1.349981
C4	O7	1.198533
C8	C9	1.528684
C8	O10	1.219896
C9	N11	1.460270
C9	H13	1.089807
C9	H12	1.087137
N11	C15	1.338827
N11	H14	1.008456
C15	C16	1.533757
C15	O17	1.225969
C16	C25	1.543376
C16	N21	1.512018
C16	H18	1.087939
O19	H20	0.967502
N21	H24	1.035215
N21	H22	1.019110
N21	H23	1.019047
C25	C28	1.508007
C25	H26	1.095061
C25	H27	1.093661
C28	C29	1.392353
C28	C30	1.392309
C29	C31	1.385990
C29	H32	1.085527
C30	C33	1.383747
C30	H34	1.083775
C31	C35	1.393867
C31	H36	1.083742
C33	C35	1.393816
C33	H37	1.083231
C35	O38	1.353248
O38	H39	0.961986

Total SCF energy

	Value	Units
Total Energy	-1047.11008341	Eh
Nuclear Repulsion	1880.15062617	Eh
Electronic Energy	-2927.26070958	Eh
One Electron Energy	-5144.33941400	Eh
Two Electron Energy	2217.07870442	Eh
Potential Energy	-2089.09891860	Eh
Kinetic Energy	1041.98883519	Eh
Virial Ratio	2.00491488
Dispersion correction	-0.090394365	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.59694	-4.44361	2.15333
y	-1.21065	1.67654	0.46589
z	-7.42585	3.60526	-3.82060
μ [Debye]			11.21011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11008341	Eh
Final Single Point Energy	-1047.20716652
Nuclear Repulsion	1880.15062617	Eh
Zero point vibrational energy	0.32511703	Eh
Dispersion correction	-0.090394365	Eh


Total enthalpy	-1046.85860248	Eh
Final Gibbs free energy	-1046.92146607	Eh

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