/AAA AAA-H_tc_003_OptFreq

Title:	/AAA AAA-H_tc_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304239
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_003_OptFreq
N	-4.452185	0.053588	-0.061953
H	-4.168651	1.015199	0.302258
C	-3.109743	-0.617526	-0.149554
H	-3.121304	-1.487748	0.506588
C	-2.778714	-1.002607	-1.584349
C	-2.158047	0.467601	0.409827
H	-2.755374	-0.118409	-2.225560
H	-1.794681	-1.468872	-1.628848
H	-3.504108	-1.717988	-1.975091
O	-2.659149	1.551462	0.701869
N	-0.877197	0.140868	0.512990
H	-0.563724	-0.768479	0.200365
C	0.171247	1.136012	0.781664
H	-0.345112	2.081906	0.924478
C	0.957544	0.814991	2.043642
C	0.895028	1.334520	-0.565242
H	0.272967	0.829667	2.892659
H	1.711996	1.583378	2.212787
H	1.447978	-0.156100	2.030355
O	0.570231	2.286889	-1.242478
H	-4.907993	0.136788	-0.968048
H	-5.090954	-0.395879	0.589056
N	1.719030	0.370801	-1.102647
H	1.978119	0.658224	-2.035499
C	2.690141	-0.536771	-0.501289
H	3.136271	-1.050547	-1.360808
C	3.824501	0.147960	0.256066
C	2.107577	-1.706211	0.279003
H	3.464378	0.659920	1.145680
H	4.567634	-0.585475	0.564058
H	4.298678	0.880039	-0.397648
O	2.677079	-2.284106	1.156729
O	0.885586	-2.124908	-0.170143
H	0.720090	-2.956476	0.296946

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	1.503402
N1	H2	1.066648
N1	H21	1.017689
N1	H22	1.016789
C3	C6	1.547945
C3	C5	1.522007
C3	H4	1.089928
C5	H7	1.092475
C5	H9	1.091167
C5	H8	1.089818
C6	N11	1.325886
C6	O10	1.229287
N11	C13	1.470283
N11	H12	1.011391
C13	C16	1.541888
C13	C15	1.521153
C13	H14	1.087078
C15	H17	1.090730
C15	H18	1.090058
C15	H19	1.087989
C16	N23	1.377148
C16	O20	1.212909
N23	C25	1.458895
N23	H24	1.009927
C25	C27	1.526177
C25	C28	1.521784
C25	H26	1.096253
C27	H31	1.090012
C27	H30	1.088592
C27	H29	1.087752
C28	O33	1.367590
C28	O32	1.195282
O33	H34	0.968022

Total SCF energy

	Value	Units
Total Energy	-819.32442606	Eh
Nuclear Repulsion	1232.44826505	Eh
Electronic Energy	-2051.77269111	Eh
One Electron Energy	-3546.42588570	Eh
Two Electron Energy	1494.65319459	Eh
Potential Energy	-1634.53779526	Eh
Kinetic Energy	815.21336920	Eh
Virial Ratio	2.00504292
Dispersion correction	-0.062755370	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33059	-0.23420	-4.56478
y	-2.42345	0.53821	-1.88525
z	0.22610	-0.68604	-0.45995
μ [Debye]			12.60767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32442606	Eh
Final Single Point Energy	-819.39134987
Nuclear Repulsion	1232.44826505	Eh
Zero point vibrational energy	0.29326262	Eh
Dispersion correction	-0.062755370	Eh


Total enthalpy	-819.07878041	Eh
Final Gibbs free energy	-819.1369038	Eh

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