/YGG YGG-H_tc_074_OptFreq

Title:	/YGG YGG-H_tc_074_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303606
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_074_OptFreq
N	-0.802468	2.017520	2.983687
H	-0.594578	1.998699	3.976387
C	-1.620721	3.130897	2.559479
C	-1.937101	3.966790	3.800320
H	-1.100763	3.764508	1.833804
H	-2.563974	2.799196	2.113482
O	-1.537530	3.669094	4.887061
C	-0.287497	1.059351	2.212805
C	-0.622434	1.114912	0.710887
O	0.419110	0.158484	2.670849
N	0.016603	0.003535	0.041042
H	-0.266044	2.054780	0.290001
H	-1.701276	1.063161	0.561025
H	-0.440686	-0.884258	0.162885
C	1.374421	-0.009462	0.113326
C	2.077158	-1.355181	0.342124
O	2.056880	0.993208	0.146307
H	2.897675	-1.446551	-0.369175
O	-2.689596	5.052224	3.597374
H	-2.931493	5.165096	2.672414
N	2.696695	-1.131330	1.699659
H	3.106538	-2.001466	2.047752
H	3.398944	-0.393995	1.638310
H	1.945827	-0.790338	2.331522
C	1.251817	-2.638064	0.386300
H	0.820860	-2.796862	-0.605159
H	0.429503	-2.523748	1.098275
C	2.108610	-3.813409	0.797666
C	3.041310	-4.362664	-0.086850
C	2.026012	-4.340234	2.083099
C	3.864460	-5.402748	0.298184
H	3.114980	-3.982269	-1.101106
C	2.849289	-5.385825	2.486019
H	1.292527	-3.950037	2.782905
C	3.771446	-5.920895	1.592124
H	4.578992	-5.838035	-0.388921
H	2.761653	-5.791126	3.488349
O	4.601023	-6.940812	1.907464
H	4.438333	-7.247826	2.803116

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	1.445371
N1	C8	1.333245
N1	H2	1.014409
C3	C4	1.529215
C3	H6	1.094836
C3	H5	1.094725
C4	O19	1.336264
C4	O7	1.195527
C8	C9	1.539814
C8	O10	1.233150
C9	N11	1.446451
C9	H13	1.090430
C9	H12	1.089730
N11	C15	1.359803
N11	H14	1.006049
C15	C16	1.535300
C15	O17	1.213336
C16	C25	1.526083
C16	N21	1.508919
C16	H18	1.089744
O19	H20	0.962707
N21	H24	1.038908
N21	H22	1.022877
N21	H23	1.020088
C25	C28	1.511540
C25	H27	1.093699
C25	H26	1.092672
C28	C29	1.397848
C28	C30	1.391655
C29	C31	1.381160
C29	H32	1.085745
C30	C33	1.390464
C30	H34	1.086270
C31	C35	1.396928
C31	H36	1.082656
C33	C35	1.391302
C33	H37	1.084719
C35	O38	1.351987
O38	H39	0.960686

Total SCF energy

	Value	Units
Total Energy	-1047.12830300	Eh
Nuclear Repulsion	1642.00672885	Eh
Electronic Energy	-2689.13503185	Eh
One Electron Energy	-4667.89661566	Eh
Two Electron Energy	1978.76158381	Eh
Potential Energy	-2089.10112521	Eh
Kinetic Energy	1041.97282221	Eh
Virial Ratio	2.00494781
Dispersion correction	-0.082217547	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.48246	-0.80396	-0.32150
y	-5.18037	4.82923	-0.35113
z	-5.27596	4.13770	-1.13826
μ [Debye]			3.13611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.128303	Eh
Final Single Point Energy	-1047.21536937
Nuclear Repulsion	1642.00672885	Eh
Zero point vibrational energy	0.32412991	Eh
Dispersion correction	-0.082217547	Eh


Total enthalpy	-1046.86826102	Eh
Final Gibbs free energy	-1046.93248621	Eh

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