/YGG YGG-H_tt_091_OptFreq

Title:	/YGG YGG-H_tt_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303508
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_091_OptFreq
N	-3.028436	1.599117	1.150507
H	-2.864823	2.584246	1.030547
C	-4.313660	1.117298	1.638031
C	-4.128737	0.178552	2.833140
H	-4.914840	1.970940	1.954274
H	-4.851446	0.562564	0.871354
O	-4.772313	-0.816383	2.998526
C	-2.191664	0.685351	0.589420
C	-0.834777	1.173544	0.091068
O	-2.484725	-0.490501	0.525288
N	-0.017884	-0.013901	-0.072832
H	-0.368091	1.856598	0.802398
H	-0.955502	1.704766	-0.857293
H	-0.531051	-0.888260	-0.004357
C	1.302444	0.003830	0.010781
C	2.022411	-1.360278	0.015732
O	2.000162	1.016449	0.087366
H	1.671475	-1.992836	-0.798056
O	-3.193505	0.552812	3.725274
H	-2.737172	1.342609	3.415895
N	3.454382	-0.976432	-0.246698
H	4.101366	-1.438629	0.388907
H	3.748928	-1.153300	-1.204550
H	3.432320	0.064970	-0.078766
C	1.921609	-2.097541	1.361187
H	2.320947	-1.448247	2.146263
H	2.563338	-2.983518	1.303325
C	0.503796	-2.491216	1.691963
C	-0.168720	-3.444860	0.924980
C	-0.176889	-1.890039	2.746054
C	-1.493477	-3.755225	1.172911
H	0.346777	-3.959266	0.118351
C	-1.499550	-2.203482	3.017001
H	0.333167	-1.166043	3.374318
C	-2.177886	-3.113527	2.207422
H	-2.022834	-4.481068	0.568903
H	-2.015515	-1.727772	3.841555
O	-3.478260	-3.416688	2.376296
H	-3.922047	-2.743786	2.908734

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	1.456582
N1	C8	1.360138
N1	H2	1.005803
C3	C4	1.530923
C3	H5	1.090932
C3	H6	1.088456
C4	O19	1.345597
C4	O7	1.196427
C8	C9	1.525723
C8	O10	1.213518
C9	N11	1.450587
C9	H13	1.093691
C9	H12	1.091031
N11	C15	1.323092
N11	H14	1.016136
C15	C16	1.542455
C15	O17	1.232101
C16	C25	1.537520
C16	N21	1.505572
C16	H18	1.088823
O19	H20	0.963190
N21	H24	1.055086
N21	H22	1.017943
N21	H23	1.017605
C25	C28	1.508173
C25	H27	1.095500
C25	H26	1.094257
C28	C29	1.396416
C28	C30	1.391350
C29	C31	1.383032
C29	H32	1.086739
C30	C33	1.386034
C30	H34	1.085837
C31	C35	1.396569
C31	H36	1.082540
C33	C35	1.394181
C33	H37	1.082778
C35	O38	1.345882
O38	H39	0.966040

Total SCF energy

	Value	Units
Total Energy	-1047.12510992	Eh
Nuclear Repulsion	1816.31763347	Eh
Electronic Energy	-2863.44274339	Eh
One Electron Energy	-5017.26706136	Eh
Two Electron Energy	2153.82431797	Eh
Potential Energy	-2089.10802185	Eh
Kinetic Energy	1041.98291193	Eh
Virial Ratio	2.00493501
Dispersion correction	-0.086491146	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.29759	-7.34698	4.95060
y	1.96091	0.14913	2.11005
z	-4.60024	2.14816	-2.45208
μ [Debye]			15.03178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12510992	Eh
Final Single Point Energy	-1047.21794855
Nuclear Repulsion	1816.31763347	Eh
Zero point vibrational energy	0.32372014	Eh
Dispersion correction	-0.086491146	Eh


Total enthalpy	-1046.87109734	Eh
Final Gibbs free energy	-1046.93399492	Eh

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