/AAA AAA-H_cc_039_OptFreq

Title:	/AAA AAA-H_cc_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304290
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_cc_039_OptFreq
N	3.673978	-0.383591	-0.396467
H	4.569410	0.095925	-0.290107
C	2.806647	-0.178040	0.838283
H	3.347969	-0.665290	1.647751
C	2.647770	1.305037	1.132930
C	1.514782	-1.009012	0.697514
H	2.213575	1.871129	0.309130
H	1.991090	1.412084	1.996681
H	3.611107	1.745479	1.398737
O	1.253466	-1.776362	1.597307
N	0.779659	-0.917243	-0.445400
H	-0.013773	-1.557516	-0.456251
C	0.582561	0.285907	-1.244580
H	1.541845	0.762522	-1.457472
C	-0.047680	-0.061321	-2.593401
C	-0.191888	1.444003	-0.585540
H	0.594022	-0.756106	-3.137167
H	-1.020799	-0.531584	-2.465694
H	-0.165078	0.848497	-3.180428
O	0.114852	2.568410	-0.938515
H	3.856552	-1.376515	-0.551486
H	3.216642	-0.017730	-1.232667
N	-1.179323	1.246230	0.329338
H	-1.628061	2.115309	0.582214
C	-1.737351	0.045231	0.952935
H	-0.942058	-0.592337	1.332471
C	-2.626219	0.465860	2.116608
C	-2.492871	-0.790104	-0.077882
H	-3.433758	1.115134	1.776820
H	-3.069447	-0.411380	2.587666
H	-2.029082	0.991587	2.862507
O	-2.015859	-1.760688	-0.619316
O	-3.710488	-0.325794	-0.346031
H	-4.118019	-0.894038	-1.014662

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	1.522866
N1	H21	1.021402
N1	H2	1.021296
N1	H22	1.020902
C3	C6	1.542480
C3	C5	1.520387
C3	H4	1.088890
C5	H9	1.092090
C5	H8	1.090300
C5	H7	1.089785
C6	N11	1.362013
C6	O10	1.211090
N11	C13	1.457774
N11	H12	1.019609
C13	C16	1.541198
C13	C15	1.528754
C13	H14	1.092113
C15	H17	1.090958
C15	H19	1.089106
C15	H18	1.088309
C16	N23	1.360567
C16	O20	1.217773
N23	C25	1.463785
N23	H24	1.010253
C25	C28	1.526820
C25	C27	1.523532
C25	H26	1.087673
C27	H31	1.090563
C27	H29	1.090473
C27	H30	1.089907
C28	O33	1.330443
C28	O32	1.209431
O33	H34	0.967497

Total SCF energy

	Value	Units
Total Energy	-819.31140463	Eh
Nuclear Repulsion	1260.08578476	Eh
Electronic Energy	-2079.39718939	Eh
One Electron Energy	-3601.40344307	Eh
Two Electron Energy	1522.00625368	Eh
Potential Energy	-1634.51870223	Eh
Kinetic Energy	815.20729760	Eh
Virial Ratio	2.00503443
Dispersion correction	-0.065419089	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.66432	-4.71033	3.95398
y	3.81886	-4.03088	-0.21202
z	0.40230	-0.88020	-0.47790
μ [Debye]			10.13771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.31140463	Eh
Final Single Point Energy	-819.38084649
Nuclear Repulsion	1260.08578476	Eh
Zero point vibrational energy	0.29416943	Eh
Dispersion correction	-0.065419089	Eh


Total enthalpy	-819.06628078	Eh
Final Gibbs free energy	-819.12457464	Eh

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