/YGG YGG-H_tt_010_OptFreq

Title:	/YGG YGG-H_tt_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303588
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_010_OptFreq
N	-1.283775	2.079519	2.834800
H	-1.829083	2.778276	2.347744
C	-1.234943	2.217145	4.273731
C	-2.083186	3.411677	4.655952
H	-1.619124	1.325066	4.772609
H	-0.212845	2.373439	4.625317
O	-2.672716	4.092324	3.858802
C	-0.645169	1.115408	2.179404
C	-0.804065	1.136157	0.650316
O	0.026416	0.254531	2.759238
N	-0.089384	0.023306	0.072554
H	-0.411782	2.075106	0.261037
H	-1.860240	1.068951	0.388887
H	-0.533619	-0.876682	0.173412
C	1.260785	0.046893	0.169434
C	1.985334	-1.288528	0.416393
O	1.923410	1.059997	0.256873
H	2.975612	-1.190592	-0.026352
O	-2.087333	3.604021	5.974726
H	-2.637093	4.375966	6.168345
N	2.174073	-1.192976	1.919946
H	2.487686	-2.068261	2.331705
H	2.858512	-0.461557	2.115410
H	1.274626	-0.862377	2.353756
C	1.384921	-2.635820	0.003327
H	2.129596	-3.401884	0.243542
H	1.321957	-2.618964	-1.086670
C	0.045182	-3.026113	0.587477
C	-0.082891	-3.456317	1.906225
C	-1.108623	-2.993299	-0.200518
C	-1.316330	-3.795012	2.441612
H	0.792882	-3.573665	2.537714
C	-2.348563	-3.326941	0.316592
H	-1.035656	-2.707399	-1.245318
C	-2.459476	-3.721142	1.648773
H	-1.387696	-4.133265	3.469769
H	-3.237579	-3.306603	-0.301047
O	-3.694806	-4.031693	2.103409
H	-3.655838	-4.339823	3.012448

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	1.446322
N1	C8	1.329237
N1	H2	1.011358
C3	C4	1.514106
C3	H6	1.092119
C3	H5	1.091915
C4	O19	1.332733
C4	O7	1.202611
C8	C9	1.537462
C8	O10	1.236262
C9	N11	1.443265
C9	H13	1.090123
C9	H12	1.089518
N11	C15	1.353846
N11	H14	1.008710
C15	C16	1.539256
C15	O17	1.213712
C16	C25	1.531769
C16	N21	1.518362
C16	H18	1.089158
O19	H20	0.967276
N21	H24	1.051899
N21	H23	1.020606
N21	H22	1.016869
C25	C28	1.512766
C25	H26	1.095033
C25	H27	1.091944
C28	C30	1.397598
C28	C29	1.393045
C29	C31	1.386624
C29	H32	1.086060
C30	C33	1.384258
C30	H34	1.085666
C31	C35	1.393138
C31	H36	1.084719
C33	C35	1.393701
C33	H37	1.082701
C35	O38	1.352470
O38	H39	0.960632

Total SCF energy

	Value	Units
Total Energy	-1047.13621996	Eh
Nuclear Repulsion	1738.61673187	Eh
Electronic Energy	-2785.75295183	Eh
One Electron Energy	-4861.24209976	Eh
Two Electron Energy	2075.48914793	Eh
Potential Energy	-2089.13002832	Eh
Kinetic Energy	1041.99380836	Eh
Virial Ratio	2.00493517
Dispersion correction	-0.083517223	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.29420	-4.51195	1.78226
y	-7.67280	6.33128	-1.34152
z	-2.14501	2.96395	0.81894
μ [Debye]			6.04006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13621996	Eh
Final Single Point Energy	-1047.22548642
Nuclear Repulsion	1738.61673187	Eh
Zero point vibrational energy	0.32421713	Eh
Dispersion correction	-0.083517223	Eh


Total enthalpy	-1046.87825855	Eh
Final Gibbs free energy	-1046.94211543	Eh

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