/YGG YGG-H_tt_012_OptFreq

Title:	/YGG YGG-H_tt_012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303586
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_012_OptFreq
N	0.565847	1.983539	-2.357456
H	1.267866	2.314873	-1.716542
C	0.927290	1.770532	-3.730968
C	1.642775	0.448601	-3.957253
H	0.036395	1.780216	-4.358091
H	1.585581	2.568102	-4.080471
O	2.086162	-0.273565	-3.085053
C	-0.490237	1.294339	-1.842831
C	-0.565641	1.256847	-0.316389
O	-1.258775	0.649512	-2.525868
N	0.129862	0.027622	0.073808
H	-1.605378	1.192525	-0.007089
H	-0.085259	2.106132	0.164534
H	-0.377015	-0.828453	-0.088555
C	1.472048	-0.014594	0.004636
C	2.102373	-1.408519	-0.069099
O	2.195030	0.969404	-0.023039
H	1.503668	-2.050764	-0.715428
O	1.755211	0.177949	-5.248603
H	2.222087	-0.660423	-5.365046
N	3.398625	-1.159783	-0.772991
H	4.037996	-1.947823	-0.701759
H	3.197746	-0.916557	-1.754955
H	3.816377	-0.333311	-0.328114
C	2.340623	-2.072332	1.298081
H	2.564719	-3.128374	1.128788
H	1.396818	-2.036939	1.846308
C	3.456868	-1.429928	2.084581
C	4.724575	-2.004667	2.101578
C	3.260832	-0.238716	2.787337
C	5.777440	-1.410665	2.785908
H	4.896343	-2.954808	1.602331
C	4.296616	0.363652	3.474866
H	2.279947	0.223246	2.807279
C	5.564517	-0.219791	3.474303
H	6.754096	-1.882568	2.799489
H	4.144096	1.281783	4.027763
O	6.537351	0.416466	4.166670
H	7.356463	-0.084527	4.139031

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	1.436157
N1	C8	1.362039
N1	H2	1.006670
C3	C4	1.520074
C3	H6	1.091612
C3	H5	1.089528
C4	O19	1.324190
C4	O7	1.216079
C8	C9	1.528763
C8	O10	1.213669
C9	N11	1.465255
C9	H13	1.087814
C9	H12	1.086672
N11	C15	1.344630
N11	H14	1.008043
C15	C16	1.531592
C15	O17	1.221360
C16	C25	1.538373
C16	N21	1.495862
C16	H18	1.090260
O19	H20	0.966644
N21	H23	1.031390
N21	H24	1.027370
N21	H22	1.017289
C25	C28	1.509062
C25	H26	1.092751
C25	H27	1.092050
C28	C30	1.396883
C28	C29	1.392011
C29	C31	1.389126
C29	H32	1.086977
C30	C33	1.381446
C30	H34	1.084409
C31	C35	1.391907
C31	H36	1.084774
C33	C35	1.395700
C33	H37	1.082553
C35	O38	1.352997
O38	H39	0.960574

Total SCF energy

	Value	Units
Total Energy	-1047.14381836	Eh
Nuclear Repulsion	1732.59260323	Eh
Electronic Energy	-2779.73642159	Eh
One Electron Energy	-4849.12504261	Eh
Two Electron Energy	2069.38862102	Eh
Potential Energy	-2089.14930920	Eh
Kinetic Energy	1042.00549084	Eh
Virial Ratio	2.00493119
Dispersion correction	-0.084332321	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.39344	-0.96188	1.43156
y	-4.62268	2.96645	-1.65623
z	2.39399	-3.34089	-0.94690
μ [Debye]			6.06265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14381836	Eh
Final Single Point Energy	-1047.23351105
Nuclear Repulsion	1732.59260323	Eh
Zero point vibrational energy	0.32465899	Eh
Dispersion correction	-0.084332321	Eh


Total enthalpy	-1046.88496474	Eh
Final Gibbs free energy	-1046.94870243	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License