/AAA AAA-H_tc_006_OptFreq

Title:	/AAA AAA-H_tc_006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304236
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_006_OptFreq
N	3.636757	0.833472	-0.663770
H	4.231398	1.061116	-1.457586
C	3.618539	-0.645744	-0.346332
H	3.323356	-1.153111	-1.264956
C	4.971552	-1.105172	0.154069
C	2.514646	-0.673337	0.727635
H	5.220355	-0.598643	1.087663
H	4.940857	-2.177520	0.347782
H	5.752794	-0.919085	-0.585448
O	2.713626	-0.037503	1.739722
N	1.357306	-1.298197	0.386159
H	1.363901	-1.730822	-0.523227
C	0.066631	-0.707573	0.731310
H	-0.687029	-1.395608	0.348489
C	-0.139120	-0.515654	2.236451
C	-0.060086	0.621267	-0.046249
H	0.064961	-1.455713	2.748071
H	0.524747	0.245789	2.634940
H	-1.168430	-0.228216	2.447403
O	0.926953	1.163800	-0.554270
H	2.647375	1.135549	-0.817083
H	3.967993	1.329037	0.167034
N	-1.266633	1.195261	-0.138949
H	-1.266057	2.072069	-0.641839
C	-2.579442	0.616427	0.133216
H	-2.465533	-0.176052	0.871734
C	-3.530174	1.677191	0.660523
C	-3.129284	-0.047628	-1.133642
H	-3.658134	2.477793	-0.069943
H	-4.511061	1.243337	0.845978
H	-3.140536	2.096882	1.587998
O	-4.183772	0.197196	-1.639484
O	-2.267653	-0.973622	-1.615218
H	-2.675690	-1.362602	-2.400759

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	1.513003
N1	H21	1.045769
N1	H22	1.022515
N1	H2	1.017626
C3	C6	1.540372
C3	C5	1.513975
C3	H4	1.090149
C5	H9	1.091720
C5	H7	1.090904
C5	H8	1.090136
C6	N11	1.358857
C6	O10	1.211692
N11	C13	1.460756
N11	H12	1.007070
C13	C16	1.544821
C13	C15	1.531214
C13	H14	1.089930
C15	H17	1.089548
C15	H19	1.089312
C15	H18	1.085960
C16	N23	1.339335
C16	O20	1.235586
N23	C25	1.460339
N23	H24	1.010787
C25	C28	1.532392
C25	C27	1.518935
C25	H26	1.089223
C27	H29	1.091292
C27	H31	1.090031
C27	H30	1.088468
C28	O33	1.353436
C28	O32	1.194889
O33	H34	0.966889

Total SCF energy

	Value	Units
Total Energy	-819.34499180	Eh
Nuclear Repulsion	1215.56259728	Eh
Electronic Energy	-2034.90758908	Eh
One Electron Energy	-3512.86067726	Eh
Two Electron Energy	1477.95308818	Eh
Potential Energy	-1634.59290642	Eh
Kinetic Energy	815.24791463	Eh
Virial Ratio	2.00502556
Dispersion correction	-0.063048265	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.70675	-5.37438	3.33237
y	-0.06120	-0.11723	-0.17843
z	4.68170	-5.87907	-1.19737
μ [Debye]			9.01181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3449918	Eh
Final Single Point Energy	-819.4117826
Nuclear Repulsion	1215.56259728	Eh
Zero point vibrational energy	0.29413485	Eh
Dispersion correction	-0.063048265	Eh


Total enthalpy	-819.09816802	Eh
Final Gibbs free energy	-819.15621071	Eh

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