/AAA AAA-H_tt_036_OptFreq

Title:	/AAA AAA-H_tt_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304159
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_tt_036_OptFreq
N	3.289691	-0.990633	-0.945997
H	3.665065	-0.128690	-0.524630
C	2.095001	-1.351977	-0.104515
H	1.519634	-2.094509	-0.657433
C	2.545226	-1.871134	1.250938
C	1.362422	-0.001526	-0.016332
H	3.127957	-1.112756	1.777408
H	1.671516	-2.106383	1.858833
H	3.138528	-2.781982	1.151152
O	2.051436	1.002870	-0.029418
N	0.020119	-0.010973	-0.010639
H	-0.451006	-0.899346	-0.026208
C	-0.713896	1.176855	-0.490691
H	-1.739359	0.838447	-0.662030
C	-0.718070	2.336202	0.488647
C	-0.113205	1.571589	-1.860910
H	-1.145128	2.015682	1.439303
H	0.290055	2.711294	0.645901
H	-1.323444	3.146885	0.084941
O	0.276849	2.682822	-2.116811
H	3.991617	-1.727087	-0.975730
H	3.008597	-0.709030	-1.898146
N	0.002129	0.526388	-2.749132
H	-0.584544	-0.277250	-2.604596
C	0.442487	0.762225	-4.119076
H	0.542559	-0.227317	-4.577943
C	-0.514875	1.608800	-4.949145
C	1.849784	1.343657	-4.147959
H	-0.600586	2.608841	-4.529304
H	-0.149648	1.694471	-5.971435
H	-1.497769	1.135663	-4.966050
O	2.235440	2.189170	-4.890684
O	2.721921	0.723488	-3.274658
H	3.556257	1.193832	-3.415115

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	1.505306
N1	H22	1.031941
N1	H2	1.030243
N1	H21	1.017816
C3	C6	1.538885
C3	C5	1.519697
C3	H4	1.090009
C5	H7	1.091734
C5	H9	1.091608
C5	H8	1.090068
C6	N11	1.342348
C6	O10	1.218082
N11	C13	1.476538
N11	H12	1.005688
C13	C16	1.547302
C13	C15	1.517632
C13	H14	1.093367
C15	H17	1.090348
C15	H19	1.089341
C15	H18	1.087078
C16	N23	1.376476
C16	O20	1.205183
N23	C25	1.458177
N23	H24	1.005440
C25	C27	1.523892
C25	C28	1.522952
C25	H26	1.095339
C27	H31	1.090974
C27	H30	1.088948
C27	H29	1.087977
C28	O33	1.381263
C28	O32	1.189648
O33	H34	0.968023

Total SCF energy

	Value	Units
Total Energy	-819.33082087	Eh
Nuclear Repulsion	1261.99817843	Eh
Electronic Energy	-2081.32899931	Eh
One Electron Energy	-3605.61528206	Eh
Two Electron Energy	1524.28628275	Eh
Potential Energy	-1634.55271312	Eh
Kinetic Energy	815.22189225	Eh
Virial Ratio	2.00504026
Dispersion correction	-0.063854763	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52939	3.61961	1.09022
y	-9.18262	4.45354	-4.72908
z	7.28238	-5.55573	1.72665
μ [Debye]			13.09313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33082087	Eh
Final Single Point Energy	-819.39899532
Nuclear Repulsion	1261.99817843	Eh
Zero point vibrational energy	0.29295053	Eh
Dispersion correction	-0.063854763	Eh


Total enthalpy	-819.0857567	Eh
Final Gibbs free energy	-819.14381026	Eh

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