/YGG YGG-H_ct_010_OptFreq

Title:	/YGG YGG-H_ct_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303999
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_ct_010_OptFreq
N	-0.791780	-3.040766	-1.932676
H	-1.389989	-3.482471	-1.255821
C	-0.311554	-3.813112	-3.052293
C	1.143930	-4.228772	-2.895893
H	-0.922617	-4.706638	-3.173726
H	-0.386718	-3.236378	-3.976259
O	1.882581	-3.882224	-2.004519
C	-0.316067	-1.805426	-1.693819
C	-0.798130	-1.151000	-0.392198
O	0.478870	-1.254337	-2.444345
N	0.009641	-0.010270	-0.036167
H	-0.810211	-1.892612	0.411939
H	-1.826165	-0.814048	-0.530968
H	-0.393639	0.909583	-0.123417
C	1.359414	-0.019463	-0.006415
C	2.083964	-1.373817	0.015408
O	2.048701	0.981884	-0.001079
H	1.442602	-2.237513	-0.122908
O	1.506618	-5.024368	-3.897233
H	2.432966	-5.277665	-3.785166
N	2.964981	-1.321285	-1.198208
H	2.342455	-1.294843	-2.020367
H	3.521271	-0.463712	-1.161873
H	3.558600	-2.145955	-1.263520
C	2.885307	-1.533725	1.302978
H	3.552964	-0.678766	1.424050
H	3.491654	-2.441995	1.238081
C	1.914355	-1.623442	2.456572
C	1.621875	-0.508848	3.233819
C	1.232752	-2.813809	2.712613
C	0.673390	-0.574231	4.245329
H	2.137722	0.427311	3.049274
C	0.282277	-2.893931	3.714996
H	1.461934	-3.702348	2.130731
C	-0.001220	-1.767433	4.486894
H	0.462168	0.302286	4.848886
H	-0.235322	-3.820452	3.929999
O	-0.940258	-1.900806	5.456089
H	-1.021734	-1.085368	5.957014

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	1.442455
N1	C8	1.345147
N1	H2	1.005530
C3	C4	1.521732
C3	H6	1.091781
C3	H5	1.089281
C4	O19	1.329360
C4	O7	1.208407
C8	C9	1.534560
C8	O10	1.224301
C9	N11	1.442400
C9	H12	1.093970
C9	H13	1.090711
N11	C15	1.350132
N11	H14	1.008155
C15	C16	1.536139
C15	O17	1.215665
C16	C25	1.524978
C16	N21	1.500605
C16	H18	1.084642
O19	H20	0.966871
N21	H22	1.031593
N21	H23	1.022844
N21	H24	1.018199
C25	C28	1.510489
C25	H27	1.093994
C25	H26	1.091503
C28	C30	1.395390
C28	C29	1.389956
C29	C31	1.388183
C29	H32	1.084688
C30	C33	1.383689
C30	H34	1.086560
C31	C35	1.391827
C31	H36	1.084978
C33	C35	1.394702
C33	H37	1.082856
C35	O38	1.356068
O38	H39	0.960470

Total SCF energy

	Value	Units
Total Energy	-1047.14600417	Eh
Nuclear Repulsion	1781.49082229	Eh
Electronic Energy	-2828.63682646	Eh
One Electron Energy	-4947.18189067	Eh
Two Electron Energy	2118.54506421	Eh
Potential Energy	-2089.16028717	Eh
Kinetic Energy	1042.01428300	Eh
Virial Ratio	2.00492481
Dispersion correction	-0.086112928	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00636	-0.87039	0.13597
y	-1.31065	0.31100	-0.99964
z	0.31807	-2.17990	-1.86184
μ [Debye]			5.38249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14600417	Eh
Final Single Point Energy	-1047.23712264
Nuclear Repulsion	1781.49082229	Eh
Zero point vibrational energy	0.32487332	Eh
Dispersion correction	-0.086112928	Eh


Total enthalpy	-1046.88928413	Eh
Final Gibbs free energy	-1046.95271537	Eh

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