/YGG YGG-H_tt_009_OptFreq

Title:	/YGG YGG-H_tt_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303589
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_009_OptFreq
N	-3.285674	1.100245	-0.054450
H	-3.329208	1.071333	-1.059032
C	-4.366999	0.447259	0.649715
C	-4.096369	-1.053751	0.702270
H	-4.450323	0.831513	1.664182
H	-5.313002	0.628516	0.139044
O	-3.259370	-1.601019	0.024613
C	-2.051094	0.986111	0.504646
C	-0.861571	1.106256	-0.444515
O	-1.872228	0.748308	1.681295
N	-0.026982	-0.071928	-0.234346
H	-0.277977	1.990827	-0.194017
H	-1.164953	1.168857	-1.490815
H	-0.493280	-0.945397	-0.027438
C	1.285215	0.011565	-0.085718
C	2.060817	-1.287289	0.239687
O	1.950830	1.042728	-0.202653
H	1.871423	-2.042615	-0.521932
O	-4.875672	-1.674951	1.579706
H	-4.597931	-2.607413	1.639112
N	3.492538	-0.838870	0.124697
H	4.029259	-1.035265	0.966595
H	3.977615	-1.234344	-0.676550
H	3.363568	0.209669	-0.009504
C	1.796193	-1.853766	1.641184
H	1.914653	-1.052847	2.376078
H	2.564845	-2.607084	1.845214
C	0.427386	-2.477707	1.775552
C	0.101870	-3.633011	1.066609
C	-0.530087	-1.915630	2.615536
C	-1.157905	-4.200904	1.170201
H	0.837504	-4.109877	0.425453
C	-1.786596	-2.482053	2.740973
H	-0.307478	-1.008742	3.164189
C	-2.103692	-3.613465	2.002729
H	-1.405323	-5.089368	0.599550
H	-2.534044	-2.033405	3.382431
O	-3.382218	-4.092060	2.104360
H	-3.472373	-4.908877	1.606138

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	1.446203
N1	C8	1.360075
N1	H2	1.005940
C3	C4	1.526117
C3	H6	1.090211
C3	H5	1.087997
C4	O19	1.327816
C4	O7	1.208010
C8	C9	1.526534
C8	O10	1.213691
C9	N11	1.459050
C9	H13	1.091193
C9	H12	1.088943
N11	C15	1.323224
N11	H14	1.011530
C15	C16	1.547407
C15	O17	1.232889
C16	C25	1.534639
C16	N21	1.504702
C16	H18	1.089243
O19	H20	0.974759
N21	H24	1.064931
N21	H22	1.017562
N21	H23	1.016708
C25	C28	1.510295
C25	H27	1.095419
C25	H26	1.093423
C28	C29	1.394019
C28	C30	1.392213
C29	C31	1.385737
C29	H32	1.086112
C30	C33	1.383974
C30	H34	1.083061
C31	C35	1.390216
C31	H36	1.084540
C33	C35	1.387677
C33	H37	1.082327
C35	O38	1.368945
O38	H39	0.961011

Total SCF energy

	Value	Units
Total Energy	-1047.14046718	Eh
Nuclear Repulsion	1830.22804498	Eh
Electronic Energy	-2877.36851215	Eh
One Electron Energy	-5045.35425570	Eh
Two Electron Energy	2167.98574355	Eh
Potential Energy	-2090.03952843	Eh
Kinetic Energy	1042.89906125	Eh
Virial Ratio	2.00406694
Dispersion correction	-0.086921131	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.20212	-6.06147	4.14065
y	-1.43106	0.56329	-0.86776
z	-2.40603	0.53454	-1.87149
μ [Debye]			11.75852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14046718	Eh
Final Single Point Energy	-1047.2273961
Nuclear Repulsion	1830.22804498	Eh
Zero point vibrational energy	0.32441459	Eh
Dispersion correction	-0.086921131	Eh


Total enthalpy	-1046.88212001	Eh
Final Gibbs free energy	-1046.94892563	Eh

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