/YGG YGG-H_ct_054_OptFreq

Title:	/YGG YGG-H_ct_054_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303956
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_ct_054_OptFreq
N	-1.462342	-1.986496	-2.586932
H	-2.282187	-2.409429	-2.170223
C	-1.411632	-2.066880	-4.029141
C	-2.660832	-2.812998	-4.485757
H	-1.387265	-1.068186	-4.474143
H	-0.517180	-2.601575	-4.361042
O	-3.470196	-3.230844	-3.707678
C	-0.517686	-1.394423	-1.860259
C	-0.704360	-1.459209	-0.338249
O	0.470575	-0.853398	-2.359350
N	-0.243854	-0.255761	0.322094
H	-0.169861	-2.338665	0.028341
H	-1.751863	-1.606797	-0.079214
H	-0.934549	0.462438	0.487529
C	1.014652	0.237918	0.249368
C	2.178515	-0.718176	-0.028996
O	1.287479	1.411049	0.415970
H	1.872655	-1.711071	-0.344464
O	-2.801745	-2.977400	-5.803104
H	-2.078271	-2.581282	-6.299868
N	2.861896	-0.099997	-1.208359
H	3.785444	-0.517943	-1.344414
H	2.242377	-0.240885	-2.018932
H	2.956888	0.903331	-1.024059
C	3.150981	-0.796252	1.151907
H	2.643823	-1.324638	1.962036
H	3.357169	0.215710	1.504909
C	4.425084	-1.499786	0.750481
C	5.593844	-0.781264	0.514847
C	4.448302	-2.883306	0.551024
C	6.756482	-1.415321	0.090706
H	5.613215	0.290429	0.689485
C	5.595426	-3.528423	0.130447
H	3.557456	-3.472102	0.748482
C	6.759618	-2.793084	-0.102721
H	7.660847	-0.839036	-0.073017
H	5.618805	-4.601815	-0.009426
O	7.851296	-3.480685	-0.509790
H	8.608094	-2.895441	-0.597193

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	1.445337
N1	C8	1.330781
N1	H2	1.012257
C3	C4	1.525022
C3	H6	1.093664
C3	H5	1.093623
C4	O19	1.335023
C4	O7	1.197945
C8	C9	1.534783
C8	O10	1.232258
C9	N11	1.447897
C9	H12	1.092484
C9	H13	1.089102
N11	C15	1.353826
N11	H14	1.010068
C15	C16	1.531724
C15	O17	1.215906
C16	C25	1.531770
C16	N21	1.496680
C16	H18	1.085777
O19	H20	0.962860
N21	H23	1.029894
N21	H24	1.024528
N21	H22	1.022805
C25	C28	1.509782
C25	H26	1.092113
C25	H27	1.091417
C28	C30	1.398016
C28	C29	1.392048
C29	C31	1.390558
C29	H32	1.086002
C30	C33	1.381649
C30	H34	1.085945
C31	C35	1.391278
C31	H36	1.084798
C33	C35	1.396579
C33	H37	1.082719
C35	O38	1.352871
O38	H39	0.960673

Total SCF energy

	Value	Units
Total Energy	-1047.13312626	Eh
Nuclear Repulsion	1639.60800983	Eh
Electronic Energy	-2686.74113609	Eh
One Electron Energy	-4663.17667188	Eh
Two Electron Energy	1976.43553579	Eh
Potential Energy	-2089.11041667	Eh
Kinetic Energy	1041.97729041	Eh
Virial Ratio	2.00494813
Dispersion correction	-0.081203323	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.39356	-5.41398	0.97958
y	1.99459	-1.12563	0.86896
z	3.35860	-3.97579	-0.61719
μ [Debye]			3.67954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13312626	Eh
Final Single Point Energy	-1047.2238686
Nuclear Repulsion	1639.60800983	Eh
Zero point vibrational energy	0.32431549	Eh
Dispersion correction	-0.081203323	Eh


Total enthalpy	-1046.87197165	Eh
Final Gibbs free energy	-1046.93644672	Eh

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