/YGG YGG-H_tc_017_OptFreq

Title:	/YGG YGG-H_tc_017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303888
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_tc_017_OptFreq
N	-1.578065	0.962141	-2.360488
H	-1.948224	1.491782	-3.133645
C	-1.602019	-0.479901	-2.467307
C	-2.511110	-1.149355	-1.444451
H	-1.980055	-0.726988	-3.458959
H	-0.609048	-0.916740	-2.368403
O	-2.105075	-1.790319	-0.499342
C	-1.219505	1.759195	-1.304292
C	-0.769619	1.140822	0.024637
O	-1.315046	2.962056	-1.376940
N	0.066513	-0.049733	-0.018696
H	-1.666270	0.901890	0.600076
H	-0.234289	1.932861	0.542101
H	-0.405294	-0.947244	-0.017668
C	1.394130	0.016378	0.014334
C	2.139872	-1.324660	0.133862
O	2.064427	1.043282	0.009959
H	1.818908	-2.047166	-0.615516
O	-3.798027	-0.943925	-1.694913
H	-4.326133	-1.371504	-1.005800
N	3.568437	-0.962414	-0.132373
H	4.187833	-1.456811	0.518777
H	3.859551	-1.170913	-1.084344
H	3.581531	0.075000	0.000046
C	2.012624	-1.914001	1.551371
H	0.999235	-2.305257	1.655533
H	2.121895	-1.106134	2.279422
C	3.047405	-2.983133	1.797244
C	4.160995	-2.723679	2.591570
C	2.947189	-4.235353	1.182314
C	5.155433	-3.679838	2.771618
H	4.248168	-1.771528	3.107161
C	3.925453	-5.194401	1.352566
H	2.078807	-4.471932	0.574874
C	5.040081	-4.918818	2.150346
H	6.008251	-3.463633	3.405999
H	3.844122	-6.169723	0.889509
O	5.960936	-5.899337	2.276759
H	6.664874	-5.632786	2.873951

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	1.446191
N1	C8	1.370916
N1	H2	1.007625
C3	C4	1.523433
C3	H5	1.089650
C3	H6	1.089312
C4	O19	1.327060
C4	O7	1.211994
C8	C9	1.533243
C8	O10	1.208834
C9	N11	1.455478
C9	H12	1.091880
C9	H13	1.087048
N11	C15	1.329672
N11	H14	1.013967
C15	C16	1.539091
C15	O17	1.226315
C16	C25	1.540405
C16	N21	1.497632
C16	H18	1.089312
O19	H20	0.967779
N21	H24	1.045913
N21	H22	1.025708
N21	H23	1.017088
C25	C28	1.508068
C25	H27	1.092999
C25	H26	1.091278
C28	C30	1.398655
C28	C29	1.392247
C29	C31	1.391246
C29	H32	1.086289
C30	C33	1.380492
C30	H34	1.085836
C31	C35	1.390811
C31	H36	1.084658
C33	C35	1.398140
C33	H37	1.082723
C35	O38	1.351063
O38	H39	0.960842

Total SCF energy

	Value	Units
Total Energy	-1047.12719351	Eh
Nuclear Repulsion	1672.70028119	Eh
Electronic Energy	-2719.82747471	Eh
One Electron Energy	-4728.85119220	Eh
Two Electron Energy	2009.02371750	Eh
Potential Energy	-2090.00707022	Eh
Kinetic Energy	1042.87987671	Eh
Virial Ratio	2.00407268
Dispersion correction	-0.081572826	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.17396	-4.41368	1.76028
y	-3.77821	2.13592	-1.64229
z	1.60476	-1.96747	-0.36272
μ [Debye]			6.18826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12719351	Eh
Final Single Point Energy	-1047.2116503
Nuclear Repulsion	1672.70028119	Eh
Zero point vibrational energy	0.32399585	Eh
Dispersion correction	-0.081572826	Eh


Total enthalpy	-1046.86380889	Eh
Final Gibbs free energy	-1046.9319051	Eh

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