/YGG YGG-H_tt_023_OptFreq

Title:	/YGG YGG-H_tt_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303575
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_023_OptFreq
N	0.266897	2.393281	-2.574157
H	0.258856	3.223581	-2.007037
C	0.746360	2.481574	-3.932684
C	2.172630	1.979666	-4.110665
H	0.114735	1.884274	-4.593778
H	0.691279	3.514356	-4.273341
O	2.819309	1.366661	-3.297869
C	0.035724	1.210339	-1.993039
C	-0.405770	1.217421	-0.522570
O	0.182120	0.142932	-2.588548
N	0.232257	0.080934	0.121611
H	-1.488283	1.100916	-0.472996
H	-0.128041	2.141790	-0.019870
H	-0.235031	-0.802163	-0.000683
C	1.590186	0.070329	0.028982
C	2.260234	-1.268998	-0.299327
O	2.261104	1.079557	-0.010719
H	1.569871	-2.108874	-0.217800
O	2.614419	2.293808	-5.327530
H	3.514062	1.955941	-5.433052
N	2.559565	-1.085287	-1.772038
H	3.018324	-1.900206	-2.172997
H	1.684484	-0.864523	-2.286783
H	3.149195	-0.255923	-1.909484
C	3.527511	-1.517023	0.503447
H	4.186514	-0.653215	0.394285
H	4.043985	-2.394965	0.104154
C	3.164466	-1.731476	1.953680
C	2.760927	-2.988536	2.404679
C	3.175201	-0.672380	2.854995
C	2.377580	-3.189202	3.718240
H	2.761505	-3.833957	1.722732
C	2.794999	-0.858864	4.176709
H	3.488201	0.312635	2.526368
C	2.393637	-2.118820	4.611469
H	2.075379	-4.165860	4.074470
H	2.817138	-0.025299	4.870880
O	2.011963	-2.370477	5.887898
H	2.088618	-1.576095	6.422047

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	1.443356
N1	C8	1.338092
N1	H2	1.005529
C3	C4	1.522444
C3	H5	1.092137
C3	H6	1.088908
C4	O19	1.332150
C4	O7	1.206071
C8	C9	1.535333
C8	O10	1.231024
C9	N11	1.453840
C9	H12	1.089892
C9	H13	1.088255
N11	C15	1.361126
N11	H14	1.006566
C15	C16	1.533150
C15	O17	1.212538
C16	C25	1.520511
C16	N21	1.514010
C16	H18	1.090247
O19	H20	0.966771
N21	H23	1.038973
N21	H24	1.026840
N21	H22	1.017507
C25	C28	1.510287
C25	H27	1.094058
C25	H26	1.091955
C28	C29	1.395150
C28	C30	1.390744
C29	C31	1.382991
C29	H32	1.086181
C30	C33	1.387897
C30	H34	1.084536
C31	C35	1.394214
C31	H36	1.082629
C33	C35	1.391976
C33	H37	1.084986
C35	O38	1.355831
O38	H39	0.960330

Total SCF energy

	Value	Units
Total Energy	-1047.14062631	Eh
Nuclear Repulsion	1734.38539659	Eh
Electronic Energy	-2781.52602290	Eh
One Electron Energy	-4853.64524725	Eh
Two Electron Energy	2072.11922435	Eh
Potential Energy	-2089.14561191	Eh
Kinetic Energy	1042.00498560	Eh
Virial Ratio	2.00492861
Dispersion correction	-0.083753010	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06749	-0.32124	-0.38873
y	-2.20579	2.70514	0.49934
z	-1.16584	-1.30815	-2.47398
μ [Debye]			6.49082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14062631	Eh
Final Single Point Energy	-1047.23025104
Nuclear Repulsion	1734.38539659	Eh
Zero point vibrational energy	0.32460427	Eh
Dispersion correction	-0.083753010	Eh


Total enthalpy	-1046.88217873	Eh
Final Gibbs free energy	-1046.94560204	Eh

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