/YGG YGG-H_cc_090_OptFreq

Title:	/YGG YGG-H_cc_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304069
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_090_OptFreq
N	-1.762381	-1.078706	2.299778
H	-1.896850	-1.620411	3.139604
C	-1.762232	0.367444	2.411539
C	-2.597481	1.023166	1.312239
H	-2.204976	0.626107	3.375208
H	-0.760461	0.793768	2.382852
O	-2.144191	1.843413	0.559219
C	-1.307242	-1.823070	1.251639
C	-0.899181	-1.131141	-0.060144
O	-1.267592	-3.035177	1.307999
N	0.003414	0.005923	0.023481
H	-1.805130	-0.786579	-0.563372
H	-0.479887	-1.918060	-0.683812
H	-0.423727	0.929314	0.024526
C	1.332641	0.012173	0.013551
C	2.135253	-1.314828	-0.005901
O	1.990908	1.053195	-0.006785
H	2.000954	-1.774675	-0.986498
O	-3.862601	0.611154	1.199225
H	-4.063945	-0.084182	1.836095
N	3.560847	-0.829836	0.057360
H	3.990840	-1.056940	0.952627
H	4.143634	-1.190358	-0.693242
H	3.434053	0.219669	-0.020291
C	1.859039	-2.349969	1.080599
H	2.680164	-3.075663	1.050091
H	0.976494	-2.920231	0.791432
C	1.662671	-1.837669	2.494460
C	2.001205	-0.562630	2.931155
C	1.092188	-2.717232	3.421755
C	1.771150	-0.162426	4.245667
H	2.432782	0.177295	2.267567
C	0.858180	-2.336678	4.726726
H	0.804071	-3.712474	3.102786
C	1.197203	-1.047997	5.147895
H	2.042661	0.840025	4.559220
H	0.417197	-3.022482	5.439563
O	0.933788	-0.729054	6.437404
H	1.256784	0.152194	6.642229

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	1.450462
N1	C8	1.363754
N1	H2	1.008382
C3	C4	1.528422
C3	H5	1.091598
C3	H6	1.089091
C4	O19	1.335311
C4	O7	1.202213
C8	C9	1.538198
C8	O10	1.214064
C9	N11	1.454161
C9	H12	1.092110
C9	H13	1.088123
N11	C15	1.329279
N11	H14	1.017399
C15	C16	1.550966
C15	O17	1.231851
C16	C25	1.525875
C16	N21	1.507162
C16	H18	1.091360
O19	H20	0.964176
N21	H24	1.059985
N21	H22	1.018810
N21	H23	1.016376
C25	C28	1.516580
C25	H26	1.096270
C25	H27	1.089817
C28	C30	1.399628
C28	C29	1.389616
C29	C31	1.393209
C29	H32	1.083557
C30	C33	1.379322
C30	H34	1.084094
C31	C35	1.388404
C31	H36	1.084869
C33	C35	1.397504
C33	H37	1.083019
C35	O38	1.354232
O38	H39	0.960665

Total SCF energy

	Value	Units
Total Energy	-1047.10350452	Eh
Nuclear Repulsion	1840.65178863	Eh
Electronic Energy	-2887.75529315	Eh
One Electron Energy	-5064.16532462	Eh
Two Electron Energy	2176.41003147	Eh
Potential Energy	-2089.06439184	Eh
Kinetic Energy	1041.96088732	Eh
Virial Ratio	2.00493552
Dispersion correction	-0.090501625	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.47764	-5.45085	3.02679
y	-4.03939	3.40463	-0.63475
z	-1.68511	0.77529	-0.90982
μ [Debye]			8.19396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10350452	Eh
Final Single Point Energy	-1047.19958192
Nuclear Repulsion	1840.65178863	Eh
Zero point vibrational energy	0.32449281	Eh
Dispersion correction	-0.090501625	Eh


Total enthalpy	-1046.8529511	Eh
Final Gibbs free energy	-1046.91588174	Eh

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