/YGG YGG-H_tt_034_OptFreq

Title:	/YGG YGG-H_tt_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303564
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_034_OptFreq
N	0.421835	0.839412	2.823799
H	0.401467	-0.152727	2.666426
C	1.119223	1.336946	3.972206
C	2.618008	1.135817	3.892922
H	0.921158	2.406318	4.061367
H	0.777263	0.863385	4.896843
O	3.218433	0.515893	3.036376
C	-0.173485	1.693482	1.935256
C	-0.764055	1.041656	0.677342
O	-0.254356	2.885692	2.110078
N	-0.047421	-0.163717	0.282753
H	-0.719717	1.790007	-0.110393
H	-1.808288	0.786524	0.857148
H	-0.433352	-1.058687	0.520916
C	1.264215	-0.060216	0.021408
C	2.137703	-1.330146	0.007170
O	1.832360	1.002249	-0.163033
H	2.386850	-1.532350	-1.036954
O	3.232191	1.710102	4.916714
H	4.185003	1.563201	4.842568
N	3.403217	-0.824731	0.642685
H	4.164556	-1.497135	0.595647
H	3.647887	0.040131	0.146623
H	3.244462	-0.512890	1.624733
C	1.630878	-2.628586	0.646278
H	2.432838	-3.369391	0.567098
H	0.834307	-3.002840	-0.001324
C	1.134593	-2.547844	2.072441
C	2.010488	-2.379455	3.145744
C	-0.224546	-2.664949	2.361006
C	1.549644	-2.263416	4.445331
H	3.082550	-2.355194	2.982406
C	-0.707357	-2.552379	3.657075
H	-0.932279	-2.872313	1.562595
C	0.182009	-2.332269	4.706861
H	2.235357	-2.136568	5.273885
H	-1.770168	-2.646882	3.851414
O	-0.209540	-2.184800	5.992269
H	-1.158498	-2.309466	6.079481

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	1.432735
N1	C8	1.368704
N1	H2	1.004749
C3	C4	1.514297
C3	H6	1.093687
C3	H5	1.091208
C4	O19	1.324830
C4	O7	1.215931
C8	C9	1.534926
C8	O10	1.207670
C9	N11	1.456773
C9	H13	1.089883
C9	H12	1.087438
N11	C15	1.341418
N11	H14	1.003312
C15	C16	1.541397
C15	O17	1.218868
C16	C25	1.533387
C16	N21	1.503612
C16	H18	1.092317
O19	H20	0.966917
N21	H24	1.042529
N21	H23	1.026610
N21	H22	1.016846
C25	C28	1.512203
C25	H26	1.094624
C25	H27	1.092694
C28	C29	1.395538
C28	C30	1.394361
C29	C31	1.383752
C29	H32	1.084705
C30	C33	1.387650
C30	H34	1.086897
C31	C35	1.394118
C31	H36	1.082956
C33	C35	1.393367
C33	H37	1.084558
C35	O38	1.351788
O38	H39	0.961077

Total SCF energy

	Value	Units
Total Energy	-1047.13789393	Eh
Nuclear Repulsion	1878.08582588	Eh
Electronic Energy	-2925.22371981	Eh
One Electron Energy	-5138.88880101	Eh
Two Electron Energy	2213.66508119	Eh
Potential Energy	-2090.04970820	Eh
Kinetic Energy	1042.91181427	Eh
Virial Ratio	2.00405219
Dispersion correction	-0.090300918	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75292	0.61482	1.36774
y	-8.18279	5.37210	-2.81069
z	-4.35765	3.25179	-1.10586
μ [Debye]			8.42775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13789393	Eh
Final Single Point Energy	-1047.22868716
Nuclear Repulsion	1878.08582588	Eh
Zero point vibrational energy	0.32443007	Eh
Dispersion correction	-0.090300918	Eh


Total enthalpy	-1046.88318133	Eh
Final Gibbs free energy	-1046.94964555	Eh

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