/YGG YGG-H_tt_090_OptFreq

Title:	/YGG YGG-H_tt_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303509
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_090_OptFreq
N	-3.268057	1.350930	0.578692
H	-2.991120	2.251681	0.931100
C	-4.556488	0.837237	0.984699
C	-4.465775	0.168109	2.349474
H	-5.279192	1.652047	1.038187
H	-4.916870	0.115174	0.254558
O	-3.542859	0.305584	3.107287
C	-2.296668	0.465511	0.267413
C	-0.882891	1.031345	0.149284
O	-2.506503	-0.718651	0.072277
N	-0.007328	-0.104377	-0.051932
H	-0.609652	1.566693	1.061338
H	-0.821692	1.730673	-0.687585
H	-0.495997	-0.995030	-0.076289
C	1.305439	-0.037967	0.059075
C	2.082722	-1.369677	0.017988
O	1.965983	0.994008	0.199999
H	1.736632	-2.010130	-0.791745
O	-5.547523	-0.572868	2.602695
H	-5.424784	-0.988602	3.467035
N	3.486851	-0.915470	-0.274407
H	4.179254	-1.387712	0.302789
H	3.746453	-1.014454	-1.253349
H	3.421759	0.113586	-0.037455
C	2.054337	-2.115344	1.362782
H	2.526382	-1.481605	2.119679
H	2.658356	-3.022510	1.260527
C	0.647579	-2.450812	1.788943
C	0.024199	-1.720650	2.799877
C	-0.081913	-3.437334	1.132692
C	-1.297059	-1.947898	3.137624
H	0.578168	-0.952010	3.329440
C	-1.410846	-3.671887	1.455131
H	0.383713	-4.038776	0.357319
C	-2.024417	-2.915311	2.449139
H	-1.789003	-1.366804	3.905380
H	-1.970927	-4.436799	0.928148
O	-3.329897	-3.073591	2.787115
H	-3.734126	-3.746252	2.233324

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	1.445260
N1	C8	1.350725
N1	H2	1.006100
C3	C4	1.522686
C3	H5	1.090448
C3	H6	1.088281
C4	O19	1.335420
C4	O7	1.202062
C8	C9	1.527379
C8	O10	1.218338
C9	N11	1.448089
C9	H13	1.092316
C9	H12	1.092291
N11	C15	1.319125
N11	H14	1.016196
C15	C16	1.542501
C15	O17	1.233349
C16	C25	1.537952
C16	N21	1.504452
C16	H18	1.088864
O19	H20	0.966945
N21	H24	1.057988
N21	H22	1.017639
N21	H23	1.017604
C25	C28	1.507687
C25	H27	1.094644
C25	H26	1.094232
C28	C29	1.394176
C28	C30	1.391420
C29	C31	1.382547
C29	H32	1.085415
C30	C33	1.387460
C30	H34	1.086160
C31	C35	1.392462
C31	H36	1.081262
C33	C35	1.391736
C33	H37	1.084662
C35	O38	1.357777
O38	H39	0.960499

Total SCF energy

	Value	Units
Total Energy	-1047.13733015	Eh
Nuclear Repulsion	1810.78971164	Eh
Electronic Energy	-2857.92704179	Eh
One Electron Energy	-5007.04777717	Eh
Two Electron Energy	2149.12073538	Eh
Potential Energy	-2089.12846921	Eh
Kinetic Energy	1041.99113906	Eh
Virial Ratio	2.00493881
Dispersion correction	-0.085375660	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.27380	-7.20470	4.06910
y	-1.54323	1.29483	-0.24840
z	-4.31764	2.12142	-2.19622
μ [Debye]			11.77010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13733015	Eh
Final Single Point Energy	-1047.22958458
Nuclear Repulsion	1810.78971164	Eh
Zero point vibrational energy	0.32350721	Eh
Dispersion correction	-0.085375660	Eh


Total enthalpy	-1046.88232268	Eh
Final Gibbs free energy	-1046.94564971	Eh

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