/YGG YGG-H_cc_147_OptFreq

Title:	/YGG YGG-H_cc_147_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304015
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_147_OptFreq
N	-2.192930	-1.563638	-1.963890
H	-2.222831	-2.170581	-2.769887
C	-3.176783	-0.491725	-1.874900
C	-2.544894	0.896470	-2.026466
H	-3.918864	-0.667250	-2.653331
H	-3.689923	-0.513647	-0.914883
O	-2.249926	1.555889	-1.067094
C	-1.256791	-1.896106	-1.071420
C	-1.016749	-1.034651	0.167496
O	-0.566340	-2.909927	-1.247627
N	-0.006056	-0.010445	-0.019030
H	-0.771083	-1.713425	0.985843
H	-1.926267	-0.513236	0.457739
H	-0.369906	0.932831	-0.062032
C	1.357354	-0.018041	-0.000035
C	2.245029	-1.263290	-0.167648
O	1.976935	1.022122	0.047067
H	3.032412	-1.149348	0.576797
O	-2.332040	1.341032	-3.263661
H	-2.453233	0.662499	-3.942504
N	1.619003	-2.605369	0.090767
H	2.291172	-3.333346	-0.146835
H	1.393628	-2.721693	1.076607
H	0.716520	-2.786936	-0.486996
C	2.886576	-1.226470	-1.574530
H	3.419785	-2.167932	-1.740511
H	3.638944	-0.440016	-1.535547
C	1.913360	-0.949072	-2.696194
C	1.263924	-1.974106	-3.375836
C	1.616234	0.370340	-3.040006
C	0.287173	-1.699385	-4.323957
H	1.509647	-3.009614	-3.166767
C	0.645123	0.660419	-3.982914
H	2.130353	1.184090	-2.542879
C	-0.039341	-0.379798	-4.600369
H	-0.217907	-2.496554	-4.856122
H	0.398020	1.690696	-4.211690
O	-1.096916	-0.145467	-5.452855
H	-0.974335	0.698672	-5.897620

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	1.457698
N1	C8	1.335438
N1	H2	1.009408
C3	C4	1.532756
C3	H5	1.089701
C3	H6	1.088773
C4	O19	1.331763
C4	O7	1.200931
C8	C9	1.527952
C8	O10	1.239195
C9	N11	1.450962
C9	H12	1.091228
C9	H13	1.087813
N11	C15	1.363563
N11	H14	1.011932
C15	C16	1.538410
C15	O17	1.211626
C16	C25	1.546692
C16	N21	1.503284
C16	H18	1.089566
O19	H20	0.967431
N21	H24	1.086854
N21	H22	1.018929
N21	H23	1.017942
C25	C28	1.510705
C25	H26	1.094629
C25	H27	1.089076
C28	C30	1.395471
C28	C29	1.390818
C29	C31	1.388686
C29	H32	1.084604
C30	C33	1.384297
C30	H34	1.083348
C31	C35	1.387200
C31	H36	1.083413
C33	C35	1.389890
C33	H37	1.083914
C35	O38	1.378444
O38	H39	0.961984

Total SCF energy

	Value	Units
Total Energy	-1047.10441958	Eh
Nuclear Repulsion	1900.02009903	Eh
Electronic Energy	-2947.12451861	Eh
One Electron Energy	-5183.04886764	Eh
Two Electron Energy	2235.92434903	Eh
Potential Energy	-2089.06664307	Eh
Kinetic Energy	1041.96222349	Eh
Virial Ratio	2.00493511
Dispersion correction	-0.091862194	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.18373	-3.30317	-0.11944
y	-7.55081	4.59781	-2.95300
z	3.05069	-1.82729	1.22341
μ [Debye]			8.13026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10441958	Eh
Final Single Point Energy	-1047.20232028
Nuclear Repulsion	1900.02009903	Eh
Zero point vibrational energy	0.32461252	Eh
Dispersion correction	-0.091862194	Eh


Total enthalpy	-1046.85562087	Eh
Final Gibbs free energy	-1046.91727347	Eh

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