/YGG YGG-H_ct_077_OptFreq

Title:	/YGG YGG-H_ct_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303933
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_077_OptFreq
N	-2.642788	-0.835776	-2.343549
H	-2.432590	-1.806302	-2.510034
C	-3.503060	-0.157888	-3.306172
C	-2.639772	0.473746	-4.402594
H	-4.159076	-0.892031	-3.765928
H	-4.100999	0.592694	-2.789121
O	-2.407002	-0.090016	-5.444214
C	-1.881131	-0.127379	-1.490660
C	-0.932630	-0.943537	-0.607604
O	-1.935069	1.088968	-1.392096
N	-0.016147	-0.031239	0.061820
H	-0.411720	-1.644964	-1.259144
H	-1.547463	-1.498925	0.109502
H	-0.381005	0.918759	0.044697
C	1.354587	-0.018447	-0.021950
C	2.162223	-1.321515	0.103803
O	2.004279	0.996006	-0.065614
H	2.892564	-1.122579	0.888150
O	-2.093119	1.650129	-4.123246
H	-2.237593	1.879691	-3.189969
N	1.320360	-2.477960	0.601454
H	1.905789	-3.184534	1.046662
H	0.623479	-2.157408	1.275525
H	0.842531	-2.917368	-0.195038
C	2.860989	-1.719045	-1.203212
H	3.499489	-2.588538	-1.022866
H	3.514925	-0.886459	-1.462644
C	1.850072	-1.985701	-2.287213
C	1.379670	-0.940404	-3.083496
C	1.271796	-3.247184	-2.445254
C	0.336318	-1.129230	-3.974181
H	1.833090	0.041879	-3.003182
C	0.205231	-3.446954	-3.312440
H	1.679106	-4.104724	-1.912807
C	-0.286372	-2.379207	-4.065753
H	-0.001142	-0.309826	-4.597539
H	-0.241997	-4.425442	-3.437549
O	-1.363918	-2.611299	-4.838277
H	-1.669283	-1.799568	-5.280077

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	1.458164
N1	C8	1.345127
N1	H2	1.006887
C3	C4	1.531786
C3	H6	1.090067
C3	H5	1.086600
C4	O19	1.326929
C4	O7	1.207055
C8	C9	1.531521
C8	O10	1.221525
C9	N11	1.456145
C9	H13	1.095772
C9	H12	1.089886
N11	C15	1.373351
N11	H14	1.017797
C15	C16	1.538205
C15	O17	1.205455
C16	C25	1.534468
C16	N21	1.514515
C16	H18	1.090034
O19	H20	0.971894
N21	H24	1.027521
N21	H23	1.021160
N21	H22	1.019894
C25	C28	1.506027
C25	H26	1.093721
C25	H27	1.090017
C28	C30	1.396682
C28	C29	1.395704
C29	C31	1.384759
C29	H32	1.084859
C30	C33	1.389057
C30	H34	1.088474
C31	C35	1.399489
C31	H36	1.083456
C33	C35	1.396151
C33	H37	1.083099
C35	O38	1.346018
O38	H39	0.973315

Total SCF energy

	Value	Units
Total Energy	-1047.10395949	Eh
Nuclear Repulsion	1863.70298041	Eh
Electronic Energy	-2910.80693990	Eh
One Electron Energy	-5109.38567554	Eh
Two Electron Energy	2198.57873564	Eh
Potential Energy	-2089.07476331	Eh
Kinetic Energy	1041.97080382	Eh
Virial Ratio	2.00492639
Dispersion correction	-0.092598190	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.44954	-3.52537	0.92418
y	-9.41391	6.17025	-3.24366
z	9.01275	-4.81318	4.19957
μ [Debye]			13.69079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10395949	Eh
Final Single Point Energy	-1047.2031917
Nuclear Repulsion	1863.70298041	Eh
Zero point vibrational energy	0.32593394	Eh
Dispersion correction	-0.092598190	Eh


Total enthalpy	-1046.85448877	Eh
Final Gibbs free energy	-1046.91644276	Eh

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