/YGG YGG-H_tt_019_OptFreq

Title:	/YGG YGG-H_tt_019_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303579
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_019_OptFreq
N	0.129104	2.274144	2.266842
H	0.360866	3.195673	1.938179
C	0.072229	2.035939	3.689227
C	1.306264	1.338640	4.244870
H	-0.064190	2.981097	4.212407
H	-0.784339	1.402249	3.929577
O	2.175524	0.806713	3.601114
C	0.075374	1.266856	1.386455
C	0.184691	1.631709	-0.103166
O	-0.046669	0.092963	1.733373
N	0.898690	0.554387	-0.763559
H	0.698967	2.581087	-0.244532
H	-0.817239	1.709892	-0.525432
H	0.351471	-0.200333	-1.143193
C	2.087803	0.247739	-0.191885
C	2.458836	-1.225868	0.051838
O	2.795186	1.080243	0.342349
H	3.494695	-1.369959	-0.252108
O	1.281735	1.370006	5.577727
H	2.060833	0.908562	5.916183
N	2.436013	-1.255499	1.564027
H	2.719031	-2.157351	1.940281
H	3.030076	-0.507614	1.938041
H	1.479739	-1.014090	1.882130
C	1.543622	-2.321325	-0.479858
H	0.571482	-2.241244	0.015106
H	1.967045	-3.290111	-0.192917
C	1.351750	-2.253492	-1.978146
C	0.066000	-2.275565	-2.518367
C	2.432917	-2.165281	-2.850687
C	-0.142685	-2.199934	-3.884874
H	-0.792744	-2.365950	-1.859286
C	2.240601	-2.088236	-4.221493
H	3.449797	-2.164881	-2.471920
C	0.948966	-2.101806	-4.744331
H	-1.140908	-2.222075	-4.303338
H	3.095373	-2.020971	-4.886080
O	0.690627	-2.025553	-6.071083
H	1.508736	-1.979852	-6.572220

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	1.443314
N1	C8	1.338879
N1	H2	1.005459
C3	C4	1.522435
C3	H6	1.092264
C3	H5	1.088876
C4	O19	1.333452
C4	O7	1.205397
C8	C9	1.537543
C8	O10	1.230151
C9	N11	1.451391
C9	H13	1.090085
C9	H12	1.088937
N11	C15	1.354560
N11	H14	1.006565
C15	C16	1.539020
C15	O17	1.216084
C16	C25	1.523267
C16	N21	1.512651
C16	H18	1.089105
O19	H20	0.966683
N21	H24	1.036305
N21	H23	1.025734
N21	H22	1.017351
C25	C28	1.512046
C25	H27	1.095522
C25	H26	1.093827
C28	C29	1.394804
C28	C30	1.392132
C29	C31	1.384417
C29	H32	1.086277
C30	C33	1.386373
C30	H34	1.085131
C31	C35	1.392838
C31	H36	1.082613
C33	C35	1.393508
C33	H37	1.084821
C35	O38	1.353818
O38	H39	0.960484

Total SCF energy

	Value	Units
Total Energy	-1047.13232808	Eh
Nuclear Repulsion	1719.50362323	Eh
Electronic Energy	-2766.63595131	Eh
One Electron Energy	-4823.16870797	Eh
Two Electron Energy	2056.53275666	Eh
Potential Energy	-2089.11792597	Eh
Kinetic Energy	1041.98559789	Eh
Virial Ratio	2.00493935
Dispersion correction	-0.085241471	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39200	1.00790	0.61590
y	-3.19892	3.10123	-0.09769
z	0.26563	1.60773	1.87336
μ [Debye]			5.01860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13232808	Eh
Final Single Point Energy	-1047.2280198
Nuclear Repulsion	1719.50362323	Eh
Zero point vibrational energy	0.32466666	Eh
Dispersion correction	-0.085241471	Eh


Total enthalpy	-1046.87280774	Eh
Final Gibbs free energy	-1046.93698627	Eh

Report data

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