/YGG YGG-H_tt_014_OptFreq

Title:	/YGG YGG-H_tt_014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303584
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_014_OptFreq
N	0.532496	2.315786	2.094738
H	1.198001	2.499567	1.361004
C	0.927108	2.475895	3.464142
C	1.520683	1.219415	4.072613
H	1.670356	3.269856	3.552374
H	0.070459	2.758887	4.076935
O	1.806593	0.198138	3.477460
C	-0.557240	1.557966	1.801611
C	-0.743422	1.242142	0.318131
O	-1.283865	1.085655	2.653329
N	-0.034359	-0.007068	0.062710
H	-0.350191	2.022216	-0.331962
H	-1.802258	1.094564	0.122142
H	-0.550693	-0.870112	0.111888
C	1.310625	-0.022819	-0.030081
C	2.000775	-1.383198	0.154090
O	1.996183	0.976216	-0.138603
H	3.063961	-1.168005	0.065338
O	1.726801	1.368753	5.371020
H	2.118637	0.561726	5.731378
N	1.761573	-1.771834	1.593968
H	2.449654	-2.456143	1.903979
H	1.800340	-0.950439	2.239270
H	0.837615	-2.203722	1.684869
C	1.617271	-2.538763	-0.782675
H	2.350262	-3.337753	-0.638188
H	1.755978	-2.176675	-1.802725
C	0.221122	-3.085575	-0.596007
C	-0.052430	-4.038941	0.384664
C	-0.837070	-2.661610	-1.406620
C	-1.338299	-4.524216	0.588133
H	0.756303	-4.457818	0.978538
C	-2.121776	-3.136635	-1.220168
H	-0.648694	-1.951095	-2.204427
C	-2.382232	-4.066242	-0.211265
H	-1.522675	-5.273637	1.350209
H	-2.936853	-2.813202	-1.855287
O	-3.657206	-4.489461	-0.078356
H	-3.730671	-5.147191	0.618196

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	1.434092
N1	C8	1.359316
N1	H2	1.007491
C3	C4	1.517007
C3	H5	1.091135
C3	H6	1.090618
C4	O19	1.323120
C4	O7	1.216124
C8	C9	1.528110
C8	O10	1.215107
C9	N11	1.458950
C9	H12	1.088929
C9	H13	1.086888
N11	C15	1.348273
N11	H14	1.006908
C15	C16	1.536508
C15	O17	1.216486
C16	C25	1.536208
C16	N21	1.510465
C16	H18	1.088370
O19	H20	0.966792
N21	H23	1.045279
N21	H24	1.023957
N21	H22	1.018745
C25	C28	1.510987
C25	H26	1.093863
C25	H27	1.091260
C28	C30	1.398789
C28	C29	1.394795
C29	C31	1.389371
C29	H32	1.087287
C30	C33	1.382347
C30	H34	1.084810
C31	C35	1.392327
C31	H36	1.084613
C33	C35	1.396385
C33	H37	1.082744
C35	O38	1.349940
O38	H39	0.960828

Total SCF energy

	Value	Units
Total Energy	-1047.13626748	Eh
Nuclear Repulsion	1762.08027380	Eh
Electronic Energy	-2809.21654128	Eh
One Electron Energy	-4907.67925559	Eh
Two Electron Energy	2098.46271431	Eh
Potential Energy	-2089.13095255	Eh
Kinetic Energy	1041.99468508	Eh
Virial Ratio	2.00493437
Dispersion correction	-0.085141927	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.71608	-1.83087	1.88521
y	-4.73717	3.16414	-1.57303
z	-2.73173	3.52746	0.79572
μ [Debye]			6.56041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13626748	Eh
Final Single Point Energy	-1047.22721584
Nuclear Repulsion	1762.0802738	Eh
Zero point vibrational energy	0.32459337	Eh
Dispersion correction	-0.085141927	Eh


Total enthalpy	-1046.87880968	Eh
Final Gibbs free energy	-1046.942327	Eh

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