/AAA AAA-H_tc_024_OptFreq

Title:	/AAA AAA-H_tc_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304220
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_tc_024_OptFreq
N	4.483414	-1.082107	-0.133252
H	3.715201	-1.799392	-0.311774
C	3.661372	0.135500	0.188505
H	3.927359	0.471721	1.190554
C	3.880617	1.233671	-0.841379
C	2.219904	-0.426692	0.180761
H	3.611392	0.886160	-1.841485
H	3.254959	2.094138	-0.606840
H	4.919131	1.568545	-0.840625
O	2.076776	-1.603871	-0.154995
N	1.250628	0.402779	0.516383
H	1.426905	1.354721	0.815146
C	-0.157829	0.014613	0.573133
H	-0.371707	-0.633851	-0.274013
C	-0.461034	-0.718283	1.883150
C	-0.923457	1.341224	0.513015
H	0.145680	-1.621899	1.937317
H	-0.231285	-0.072866	2.732499
H	-1.506625	-1.014395	1.937516
O	-0.390477	2.346651	0.950050
H	5.060949	-0.958722	-0.961858
H	5.073120	-1.387536	0.636941
N	-2.205758	1.357866	0.053334
H	-2.586315	2.293301	0.061170
C	-2.806082	0.431745	-0.914888
H	-3.824392	0.802446	-1.064054
C	-2.102776	0.400116	-2.263917
C	-2.964724	-0.968419	-0.306453
H	-1.089088	0.009425	-2.180545
H	-2.646387	-0.245679	-2.952448
H	-2.062074	1.407378	-2.680300
O	-2.487195	-1.955100	-0.782783
O	-3.691573	-1.023568	0.824810
H	-3.958193	-0.141473	1.106049

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	1.503944
N1	H2	1.066076
N1	H21	1.017526
N1	H22	1.016975
C3	C6	1.547239
C3	C5	1.521417
C3	H4	1.089906
C5	H7	1.092455
C5	H9	1.091170
C5	H8	1.089431
C6	N11	1.319151
C6	O10	1.232464
N11	C13	1.462069
N11	H12	1.013176
C13	C16	1.532872
C13	C15	1.531409
C13	H14	1.088074
C15	H18	1.091211
C15	H17	1.089751
C15	H19	1.088071
C16	N23	1.362307
C16	O20	1.218996
N23	C25	1.468177
N23	H24	1.009913
C25	C28	1.534868
C25	C27	1.521683
C25	H26	1.093904
C27	H31	1.090692
C27	H29	1.089566
C27	H30	1.089330
C28	O33	1.345774
C28	O32	1.195184
O33	H34	0.963469

Total SCF energy

	Value	Units
Total Energy	-819.33523572	Eh
Nuclear Repulsion	1212.17546856	Eh
Electronic Energy	-2031.51070428	Eh
One Electron Energy	-3506.11773790	Eh
Two Electron Energy	1474.60703362	Eh
Potential Energy	-1634.55085756	Eh
Kinetic Energy	815.21562184	Eh
Virial Ratio	2.00505340
Dispersion correction	-0.062623612	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.40644	-7.36324	5.04320
y	3.22694	-2.38472	0.84222
z	-3.39330	3.08231	-0.31099
μ [Debye]			13.02034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33523572	Eh
Final Single Point Energy	-819.40214655
Nuclear Repulsion	1212.17546856	Eh
Zero point vibrational energy	0.29291312	Eh
Dispersion correction	-0.062623612	Eh


Total enthalpy	-819.08945534	Eh
Final Gibbs free energy	-819.1478098	Eh

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