/YGG YGG-H_tt_018_OptFreq

Title:	/YGG YGG-H_tt_018_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303580
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_tt_018_OptFreq
N	0.003244	0.958555	2.645870
H	-0.190032	-0.020062	2.506547
C	0.853493	1.317034	3.767816
C	2.290777	1.309830	3.250488
H	0.565729	2.292948	4.156544
H	0.753853	0.564401	4.544669
O	2.961234	0.293301	3.232666
C	-0.150651	1.839785	1.620720
C	-0.679087	1.242025	0.310193
O	0.154748	3.011967	1.720881
N	0.005244	-0.015174	0.014165
H	-0.496310	1.977751	-0.469847
H	-1.749358	1.047678	0.376713
H	-0.499943	-0.878994	0.088241
C	1.348478	-0.020618	0.032785
C	2.112819	-1.356993	0.053573
O	2.012521	1.001783	0.062293
H	2.444932	-1.547577	-0.970043
O	2.751711	2.431003	2.734816
H	2.027626	3.068250	2.603967
N	3.355617	-1.005668	0.825302
H	4.055289	-1.743220	0.791148
H	3.724101	-0.138874	0.417462
H	3.158255	-0.740421	1.814490
C	1.420235	-2.617670	0.583260
H	2.156138	-3.427668	0.574564
H	0.677808	-2.903435	-0.166063
C	0.764335	-2.519436	1.941398
C	1.511217	-2.497646	3.114732
C	-0.628518	-2.483211	2.057493
C	0.904497	-2.391525	4.358136
H	2.591949	-2.581062	3.084452
C	-1.253340	-2.373505	3.287258
H	-1.249284	-2.578922	1.170360
C	-0.482267	-2.318030	4.449822
H	1.513398	-2.373620	5.255556
H	-2.332631	-2.355934	3.371030
O	-1.141722	-2.200466	5.624185
H	-0.534806	-2.266245	6.366366

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	1.452650
N1	C8	1.360582
N1	H2	1.007203
C3	C4	1.527568
C3	H5	1.089186
C3	H6	1.086225
C4	O19	1.317348
C4	O7	1.217851
C8	C9	1.534289
C8	O10	1.215447
C9	N11	1.461674
C9	H13	1.089805
C9	H12	1.087733
N11	C15	1.343374
N11	H14	1.003437
C15	C16	1.539658
C15	O17	1.219478
C16	C25	1.532823
C16	N21	1.504507
C16	H18	1.092891
O19	H20	0.973398
N21	H24	1.042977
N21	H23	1.026375
N21	H22	1.017197
C25	C28	1.511421
C25	H26	1.094407
C25	H27	1.092861
C28	C30	1.398152
C28	C29	1.391050
C29	C31	1.387597
C29	H32	1.084369
C30	C33	1.383748
C30	H34	1.086976
C31	C35	1.391734
C31	H36	1.084640
C33	C35	1.396133
C33	H37	1.082680
C35	O38	1.351973
O38	H39	0.960992

Total SCF energy

	Value	Units
Total Energy	-1047.12337935	Eh
Nuclear Repulsion	1900.38470265	Eh
Electronic Energy	-2947.50808199	Eh
One Electron Energy	-5183.38645348	Eh
Two Electron Energy	2235.87837149	Eh
Potential Energy	-2089.12664944	Eh
Kinetic Energy	1042.00327009	Eh
Virial Ratio	2.00491372
Dispersion correction	-0.092495873	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35672	0.57047	0.92719
y	-8.04423	5.61362	-2.43061
z	-3.41151	2.31226	-1.09925
μ [Debye]			7.17846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12337935	Eh
Final Single Point Energy	-1047.22278665
Nuclear Repulsion	1900.38470265	Eh
Zero point vibrational energy	0.324917	Eh
Dispersion correction	-0.092495873	Eh


Total enthalpy	-1046.87471406	Eh
Final Gibbs free energy	-1046.93643821	Eh

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