/YGG YGG-H_tt_063_OptFreq

Title:	/YGG YGG-H_tt_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303535
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_063_OptFreq
N	-1.332289	2.496231	2.417748
H	-1.781288	3.134620	1.783509
C	-1.097730	2.929266	3.778013
C	0.212649	3.671921	3.995558
H	-1.906357	3.591969	4.088857
H	-1.093512	2.070130	4.445438
O	0.705165	3.833083	5.074872
C	-0.639017	1.456199	1.909708
C	-0.841561	1.210448	0.406174
O	0.087314	0.742014	2.577323
N	-0.086823	0.045814	-0.003762
H	-0.500816	2.082750	-0.152260
H	-1.895928	1.047494	0.184423
H	-0.502425	-0.858718	0.168134
C	1.244492	0.107876	0.015231
C	2.024176	-1.223945	0.021724
O	1.897981	1.148055	0.015247
H	1.860257	-1.757007	-0.914326
O	0.732185	4.159847	2.852346
H	1.534913	4.641793	3.091632
N	3.454900	-0.759543	0.051843
H	4.005249	-1.081454	-0.739618
H	3.332309	0.294574	0.023722
H	3.924191	-1.030594	0.913797
C	1.717873	-2.124954	1.225590
H	1.776926	-1.524952	2.137159
H	2.492778	-2.897494	1.272689
C	0.357815	-2.776548	1.127651
C	-0.637880	-2.490465	2.057104
C	0.072266	-3.679564	0.100472
C	-1.890953	-3.081969	1.962806
H	-0.438724	-1.785568	2.855760
C	-1.171541	-4.272484	-0.007893
H	0.837043	-3.941375	-0.625127
C	-2.162181	-3.974870	0.929161
H	-2.654102	-2.853943	2.699544
H	-1.392647	-4.977524	-0.799054
O	-3.359403	-4.585916	0.776594
H	-3.952827	-4.351898	1.494871

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	1.446671
N1	C8	1.349221
N1	H2	1.005684
C3	C4	1.521826
C3	H5	1.090723
C3	H6	1.087929
C4	O19	1.347191
C4	O7	1.197274
C8	C9	1.536890
C8	O10	1.217919
C9	N11	1.447083
C9	H12	1.090352
C9	H13	1.089687
N11	C15	1.332896
N11	H14	1.010174
C15	C16	1.543275
C15	O17	1.228422
C16	C25	1.534579
C16	N21	1.504509
C16	H18	1.089594
O19	H20	0.966386
N21	H23	1.061594
N21	H24	1.018169
N21	H22	1.016327
C25	C28	1.511266
C25	H27	1.095223
C25	H26	1.092908
C28	C30	1.397166
C28	C29	1.391810
C29	C31	1.388870
C29	H32	1.083695
C30	C33	1.382155
C30	H34	1.086242
C31	C35	1.392573
C31	H36	1.084977
C33	C35	1.395712
C33	H37	1.082546
C35	O38	1.352773
O38	H39	0.960645

Total SCF energy

	Value	Units
Total Energy	-1047.13480267	Eh
Nuclear Repulsion	1708.78922882	Eh
Electronic Energy	-2755.92403149	Eh
One Electron Energy	-4802.61328692	Eh
Two Electron Energy	2046.68925543	Eh
Potential Energy	-2089.12086437	Eh
Kinetic Energy	1041.98606170	Eh
Virial Ratio	2.00494128
Dispersion correction	-0.082618918	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46443	-1.45928	2.00515
y	-5.36981	4.58379	-0.78602
z	-4.90539	2.49683	-2.40856
μ [Debye]			8.21264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13480267	Eh
Final Single Point Energy	-1047.22248728
Nuclear Repulsion	1708.78922882	Eh
Zero point vibrational energy	0.32357169	Eh
Dispersion correction	-0.082618918	Eh


Total enthalpy	-1046.87562637	Eh
Final Gibbs free energy	-1046.93996333	Eh

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