/AAA AAA-H_tt_029_OptFreq

Title:	/AAA AAA-H_tt_029_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304166
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_029_OptFreq
N	2.710877	-1.038119	1.635472
H	3.347524	-0.239860	1.593742
C	2.126274	-1.259977	0.256334
H	2.958565	-1.276556	-0.446726
C	1.341195	-2.555374	0.230292
C	1.366820	0.066967	0.080123
H	2.002911	-3.412415	0.366894
H	0.858226	-2.674087	-0.740454
H	0.580365	-2.581382	1.013848
O	2.014867	1.091377	0.156500
N	0.015539	0.022511	0.025991
H	-0.410858	-0.886800	0.094777
C	-0.699181	1.082561	0.717076
H	-0.393418	2.038981	0.291570
C	-2.204218	0.885090	0.565514
C	-0.263436	1.058354	2.202747
H	-2.473682	0.889355	-0.490423
H	-2.519127	-0.063398	1.007934
H	-2.757626	1.682197	1.060617
O	0.456017	0.159974	2.656972
H	1.922889	-0.754204	2.259826
H	3.197420	-1.856713	1.995012
N	-0.733968	2.050541	2.953081
H	-1.316562	2.757722	2.535119
C	-0.449065	2.169073	4.378776
H	-0.358423	1.161633	4.783457
C	0.842557	2.945940	4.643832
C	-1.599027	2.835256	5.118255
H	0.772388	3.959794	4.245689
H	1.026169	3.000536	5.716309
H	1.679085	2.438473	4.163752
O	-1.705506	2.821769	6.309011
O	-2.453346	3.479556	4.294431
H	-3.122625	3.909513	4.844184

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	1.514267
N1	H21	1.044677
N1	H2	1.021899
N1	H22	1.017885
C3	C6	1.539026
C3	C5	1.514952
C3	H4	1.089622
C5	H9	1.092474
C5	H7	1.091351
C5	H8	1.090734
C6	N11	1.353095
C6	O10	1.214584
N11	C13	1.453317
N11	H12	1.006674
C13	C16	1.548444
C13	C15	1.525484
C13	H14	1.090544
C15	H18	1.092947
C15	H17	1.089785
C15	H19	1.089388
C16	N23	1.329976
C16	O20	1.237344
N23	C25	1.458707
N23	H24	1.007081
C25	C27	1.530380
C25	C28	1.520869
C25	H26	1.089458
C27	H29	1.091486
C27	H31	1.089853
C27	H30	1.089450
C28	O33	1.350433
C28	O32	1.195583
O33	H34	0.966967

Total SCF energy

	Value	Units
Total Energy	-819.35219746	Eh
Nuclear Repulsion	1212.36796247	Eh
Electronic Energy	-2031.72015993	Eh
One Electron Energy	-3506.42475114	Eh
Two Electron Energy	1474.70459121	Eh
Potential Energy	-1634.60412276	Eh
Kinetic Energy	815.25192530	Eh
Virial Ratio	2.00502945
Dispersion correction	-0.062413075	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.83183	-2.26478	1.56705
y	-9.11009	6.46692	-2.64316
z	-6.48293	4.72109	-1.76185
μ [Debye]			9.00316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35219746	Eh
Final Single Point Energy	-819.41872412
Nuclear Repulsion	1212.36796247	Eh
Zero point vibrational energy	0.29397924	Eh
Dispersion correction	-0.062413075	Eh


Total enthalpy	-819.10470756	Eh
Final Gibbs free energy	-819.16289022	Eh

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