/YGG YGG-H_tc_029_OptFreq

Title:	/YGG YGG-H_tc_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303876
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_tc_029_OptFreq
N	-1.111677	2.556845	2.475829
H	-0.856497	2.756545	3.430641
C	-1.775227	3.589244	1.697673
C	-3.100403	3.145065	1.072742
H	-1.996727	4.424701	2.363397
H	-1.150869	3.978063	0.892977
O	-3.506280	3.606481	0.049706
C	-0.500941	1.455994	1.954105
C	-0.722532	1.205157	0.454126
O	0.163405	0.697900	2.631046
N	-0.013258	0.012703	0.047838
H	-0.368601	2.058313	-0.124797
H	-1.782527	1.071588	0.238745
H	-0.475268	-0.875664	0.178444
C	1.317720	0.016843	0.051310
C	2.039239	-1.345611	-0.018317
O	2.014300	1.028528	0.091289
H	1.830419	-1.828615	-0.972459
O	-3.779896	2.198899	1.747441
H	-3.295660	1.951738	2.544286
N	3.489519	-0.944462	-0.003685
H	4.003340	-1.244076	-0.827991
H	3.414968	0.113354	0.028038
H	3.970477	-1.283717	0.827137
C	1.720706	-2.288575	1.150183
H	1.841332	-1.740225	2.088065
H	2.453414	-3.102221	1.134805
C	0.323324	-2.858074	1.065494
C	-0.643069	-2.519929	2.014348
C	-0.032564	-3.722461	0.032481
C	-1.931522	-3.018942	1.927724
H	-0.385577	-1.843956	2.821452
C	-1.319387	-4.228835	-0.067307
H	0.702934	-4.023729	-0.707837
C	-2.276570	-3.876036	0.883334
H	-2.682258	-2.764119	2.665098
H	-1.577377	-4.904459	-0.875714
O	-3.549404	-4.330087	0.849806
H	-3.678361	-4.928659	0.109502

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	1.453160
N1	C8	1.362743
N1	H2	1.008297
C3	C4	1.530988
C3	H5	1.090981
C3	H6	1.090201
C4	O19	1.346165
C4	O7	1.193417
C8	C9	1.536867
C8	O10	1.214212
C9	N11	1.445713
C9	H12	1.090089
C9	H13	1.089871
N11	C15	1.330989
N11	H14	1.009805
C15	C16	1.543282
C15	O17	1.228954
C16	C25	1.534939
C16	N21	1.504808
C16	H18	1.089626
O19	H20	0.964642
N21	H23	1.060914
N21	H24	1.018175
N21	H22	1.016494
C25	C28	1.511350
C25	H27	1.095042
C25	H26	1.093097
C28	C29	1.395916
C28	C30	1.393175
C29	C31	1.384424
C29	H32	1.083817
C30	C33	1.386465
C30	H34	1.086182
C31	C35	1.394424
C31	H36	1.082709
C33	C35	1.394412
C33	H37	1.084688
C35	O38	1.351811
O38	H39	0.960712

Total SCF energy

	Value	Units
Total Energy	-1047.12164145	Eh
Nuclear Repulsion	1738.20413398	Eh
Electronic Energy	-2785.32577543	Eh
One Electron Energy	-4860.46082269	Eh
Two Electron Energy	2075.13504726	Eh
Potential Energy	-2089.08423831	Eh
Kinetic Energy	1041.96259686	Eh
Virial Ratio	2.00495128
Dispersion correction	-0.084096055	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.64459	-6.04197	4.60262
y	-4.96908	3.40509	-1.56399
z	-1.33699	0.65665	-0.68034
μ [Debye]			12.47634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12164145	Eh
Final Single Point Energy	-1047.21127351
Nuclear Repulsion	1738.20413398	Eh
Zero point vibrational energy	0.32356755	Eh
Dispersion correction	-0.084096055	Eh


Total enthalpy	-1046.86461796	Eh
Final Gibbs free energy	-1046.92860923	Eh

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