/YGG YGG-H_cc_078_OptFreq

Title:	/YGG YGG-H_cc_078_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304081
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_078_OptFreq
N	-2.472219	-2.655264	0.875316
H	-2.645093	-3.153163	1.737291
C	-2.880066	-3.320267	-0.337391
C	-1.801359	-4.289344	-0.837055
H	-3.807815	-3.862590	-0.147562
H	-3.093598	-2.605375	-1.136710
O	-0.688171	-4.311902	-0.381167
C	-1.370200	-1.865781	0.939380
C	-0.949694	-1.154270	-0.349973
O	-0.737945	-1.726719	1.976528
N	-0.028235	-0.069532	-0.132130
H	-1.836359	-0.743001	-0.834350
H	-0.540750	-1.878373	-1.056882
H	-0.415507	0.861541	-0.118193
C	1.333460	-0.040451	-0.106776
C	2.206274	-1.300586	0.018189
O	1.941757	1.004111	-0.168267
H	2.981251	-0.996519	0.720768
O	-2.147473	-5.099497	-1.836865
H	-3.069770	-4.987840	-2.094199
N	1.531183	-2.491028	0.642585
H	2.224835	-3.102288	1.069143
H	0.849168	-2.193100	1.372050
H	1.011155	-3.056451	-0.040135
C	2.848042	-1.679207	-1.324098
H	3.614311	-2.438441	-1.147132
H	3.359362	-0.784485	-1.680462
C	1.834677	-2.173028	-2.325395
C	1.612227	-3.534748	-2.501427
C	1.054382	-1.273936	-3.059307
C	0.616916	-4.000491	-3.350289
H	2.228920	-4.257800	-1.975938
C	0.052474	-1.721797	-3.901391
H	1.237219	-0.208080	-2.972008
C	-0.178107	-3.092270	-4.037093
H	0.451472	-5.066202	-3.460915
H	-0.547327	-1.028715	-4.478431
O	-1.198612	-3.478085	-4.848333
H	-1.165229	-4.427866	-4.989342

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	1.441952
N1	C8	1.357142
N1	H2	1.010341
C3	C4	1.533748
C3	H6	1.093425
C3	H5	1.091269
C4	O19	1.332578
C4	O7	1.203134
C8	C9	1.531504
C8	O10	1.222604
C9	N11	1.439861
C9	H13	1.091458
C9	H12	1.090843
N11	C15	1.362241
N11	H14	1.008499
C15	C16	1.537973
C15	O17	1.210337
C16	C25	1.535238
C16	N21	1.504251
C16	H18	1.089341
O19	H20	0.964012
N21	H23	1.042125
N21	H24	1.027735
N21	H22	1.018206
C25	C28	1.507768
C25	H26	1.093125
C25	H27	1.090399
C28	C30	1.398518
C28	C29	1.390954
C29	C31	1.388570
C29	H32	1.085934
C30	C33	1.383295
C30	H34	1.084942
C31	C35	1.388750
C31	H36	1.084135
C33	C35	1.396345
C33	H37	1.083097
C35	O38	1.359557
O38	H39	0.960772

Total SCF energy

	Value	Units
Total Energy	-1047.11787727	Eh
Nuclear Repulsion	1865.82973892	Eh
Electronic Energy	-2912.94761619	Eh
One Electron Energy	-5114.39426349	Eh
Two Electron Energy	2201.44664729	Eh
Potential Energy	-2089.11368143	Eh
Kinetic Energy	1041.99580416	Eh
Virial Ratio	2.00491564
Dispersion correction	-0.091501465	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.04799	-2.38524	-1.33725
y	-1.97614	0.07925	-1.89690
z	-0.48490	1.17294	0.68804
μ [Debye]			6.15297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11787727	Eh
Final Single Point Energy	-1047.21464993
Nuclear Repulsion	1865.82973892	Eh
Zero point vibrational energy	0.32489968	Eh
Dispersion correction	-0.091501465	Eh


Total enthalpy	-1046.86703792	Eh
Final Gibbs free energy	-1046.92955273	Eh

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