/AAA AAA-H_tc_005_OptFreq

Title:	/AAA AAA-H_tc_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304237
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_005_OptFreq
N	-3.034333	-1.697458	0.760690
H	-2.587247	-2.482608	0.283127
C	-3.566329	-0.735751	-0.280407
H	-4.150836	-1.320481	-0.990199
C	-4.400421	0.337930	0.387967
C	-2.247098	-0.326337	-0.958629
H	-5.305652	-0.089351	0.822710
H	-4.715640	1.074245	-0.352368
H	-3.844185	0.842705	1.181199
O	-1.574098	-1.212819	-1.444913
N	-1.829862	0.954831	-0.822156
H	-2.415273	1.558143	-0.268187
C	-0.402632	1.143462	-0.609043
H	0.121627	0.745883	-1.477061
C	-0.102066	2.627541	-0.426164
C	-0.010059	0.319652	0.641655
H	-0.442502	3.182916	-1.299933
H	-0.606956	3.018141	0.460718
H	0.965157	2.801847	-0.305667
O	-0.886533	-0.128570	1.393656
H	-2.277814	-1.197252	1.281145
H	-3.758309	-2.037173	1.390328
N	1.280650	0.131464	0.912762
H	1.460492	-0.469228	1.707033
C	2.444898	0.443802	0.100390
H	2.130333	0.822895	-0.869817
C	3.362341	1.459431	0.787736
C	3.212567	-0.855951	-0.125047
H	3.711065	1.066153	1.744455
H	4.228436	1.669950	0.161193
H	2.826074	2.389341	0.975391
O	3.066152	-1.843830	0.541236
O	4.092879	-0.732456	-1.123045
H	4.589608	-1.559371	-1.194421

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	1.513864
N1	H21	1.045658
N1	H2	1.021965
N1	H22	1.017837
C3	C6	1.538823
C3	C5	1.515000
C3	H4	1.089662
C5	H9	1.092435
C5	H7	1.091336
C5	H8	1.090696
C6	N11	1.354290
C6	O10	1.214599
N11	C13	1.455330
N11	H12	1.006764
C13	C16	1.548232
C13	C15	1.525213
C13	H14	1.089207
C15	H18	1.092722
C15	H17	1.089867
C15	H19	1.088057
C16	N23	1.332233
C16	O20	1.238796
N23	C25	1.453608
N23	H24	1.011949
C25	C27	1.531551
C25	C28	1.526268
C25	H26	1.088101
C27	H29	1.091598
C27	H31	1.089738
C27	H30	1.089493
C28	O33	1.336488
C28	O32	1.200531
O33	H34	0.967276

Total SCF energy

	Value	Units
Total Energy	-819.35020982	Eh
Nuclear Repulsion	1222.31629374	Eh
Electronic Energy	-2041.66650357	Eh
One Electron Energy	-3526.35635971	Eh
Two Electron Energy	1484.68985614	Eh
Potential Energy	-1634.59954494	Eh
Kinetic Energy	815.24933511	Eh
Virial Ratio	2.00503021
Dispersion correction	-0.063469468	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.98280	5.91430	-3.06849
y	9.92985	-9.85719	0.07265
z	3.09610	-2.43827	0.65784
μ [Debye]			7.97885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.35020982	Eh
Final Single Point Energy	-819.41783728
Nuclear Repulsion	1222.31629374	Eh
Zero point vibrational energy	0.29432611	Eh
Dispersion correction	-0.063469468	Eh


Total enthalpy	-819.10381408	Eh
Final Gibbs free energy	-819.16161387	Eh

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