/YGG YGG-H_cc_003_OptFreq

Title:	/YGG YGG-H_cc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304153
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_cc_003_OptFreq
N	-3.027212	0.742350	-0.084728
H	-3.769924	1.425263	-0.096212
C	-2.906736	-0.103793	1.085000
C	-1.869753	0.449618	2.055378
H	-3.874483	-0.136185	1.582662
H	-2.633994	-1.123528	0.816973
O	-0.711736	0.078921	2.114689
C	-2.092484	0.926961	-1.062494
C	-0.885248	-0.011142	-1.107418
O	-2.188936	1.806128	-1.888389
N	0.284350	0.853517	-1.102655
H	-0.956373	-0.594176	-2.029941
H	-0.891313	-0.694715	-0.269974
H	0.139050	1.707353	-1.629975
C	1.605652	0.589303	-0.930219
C	2.142354	-0.655846	-0.206962
O	2.465802	1.348143	-1.321737
H	2.932132	-0.275018	0.438918
O	-2.352643	1.416880	2.812107
H	-1.649501	1.777076	3.372538
N	1.174841	-1.379962	0.693616
H	1.695514	-1.930367	1.375170
H	0.521930	-0.761026	1.215010
H	0.624622	-2.034606	0.128574
C	2.711759	-1.658929	-1.223363
H	3.196552	-2.479158	-0.685858
H	3.487299	-1.132682	-1.778522
C	1.631163	-2.171551	-2.142018
C	0.877343	-3.301553	-1.817158
C	1.308130	-1.478515	-3.307970
C	-0.188697	-3.712428	-2.604463
H	1.155488	-3.912419	-0.960484
C	0.253585	-1.882455	-4.111171
H	1.889916	-0.609002	-3.594543
C	-0.507873	-2.996839	-3.756176
H	-0.760135	-4.599498	-2.361714
H	0.024016	-1.334845	-5.019262
O	-1.555832	-3.436550	-4.489664
H	-1.651302	-2.917051	-5.292402

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	1.448702
N1	C8	1.365219
N1	H2	1.009021
C3	C4	1.524215
C3	H6	1.089076
C3	H5	1.088692
C4	O19	1.319628
C4	O7	1.217349
C8	C9	1.529534
C8	O10	1.210099
C9	N11	1.454516
C9	H12	1.093634
C9	H13	1.081028
N11	C15	1.358448
N11	H14	1.014009
C15	C16	1.536732
C15	O17	1.212016
C16	C25	1.537358
C16	N21	1.507138
C16	H18	1.089009
O19	H20	0.968624
N21	H23	1.039820
N21	H24	1.024974
N21	H22	1.019099
C25	C28	1.508110
C25	H26	1.093943
C25	H27	1.089312
C28	C29	1.396669
C28	C30	1.394307
C29	C31	1.387483
C29	H32	1.088307
C30	C33	1.385772
C30	H34	1.084736
C31	C35	1.392977
C31	H36	1.082757
C33	C35	1.395597
C33	H37	1.084992
C35	O38	1.352615
O38	H39	0.960928

Total SCF energy

	Value	Units
Total Energy	-1047.10891360	Eh
Nuclear Repulsion	1843.92928712	Eh
Electronic Energy	-2891.03820072	Eh
One Electron Energy	-5070.14726159	Eh
Two Electron Energy	2179.10906087	Eh
Potential Energy	-2089.99906489	Eh
Kinetic Energy	1042.89015129	Eh
Virial Ratio	2.00404526
Dispersion correction	-0.087119316	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.27801	-3.46932	-0.19131
y	-7.52818	5.90736	-1.62083
z	3.03881	-0.18937	2.84945
μ [Debye]			8.34663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1089136	Eh
Final Single Point Energy	-1047.20280468
Nuclear Repulsion	1843.92928712	Eh
Zero point vibrational energy	0.32518124	Eh
Dispersion correction	-0.087119316	Eh


Total enthalpy	-1046.85342259	Eh
Final Gibbs free energy	-1046.91975876	Eh

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