/AAA AAA-H_cc_031_OptFreq

Title:	/AAA AAA-H_cc_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304297
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_031_OptFreq
N	3.113958	-0.223943	1.334380
H	2.163421	-0.624488	1.625406
C	3.232701	-0.200905	-0.167836
H	4.221035	0.197741	-0.393031
C	3.117239	-1.627655	-0.694265
C	2.279896	0.728233	-0.946569
H	2.145157	-2.062578	-0.458968
H	3.249142	-1.609050	-1.774412
H	3.897089	-2.261021	-0.266307
O	2.663995	1.027771	-2.053149
N	1.063513	1.160378	-0.492560
H	0.612317	1.753433	-1.175300
C	0.346110	0.961432	0.760122
H	1.006477	1.153064	1.606963
C	-0.783703	1.981514	0.869766
C	-0.033243	-0.519798	0.930719
H	-0.349595	2.968506	1.029938
H	-1.396351	2.031189	-0.028782
H	-1.430780	1.754860	1.717108
O	0.711242	-1.219801	1.633871
H	3.839530	-0.832527	1.712321
H	3.247824	0.698218	1.744411
N	-1.089544	-1.079396	0.324822
H	-1.134985	-2.081485	0.458870
C	-1.982246	-0.511519	-0.687499
H	-1.432116	0.204469	-1.294841
C	-2.495225	-1.633052	-1.589963
C	-3.182502	0.246973	-0.104713
H	-3.053701	-2.374305	-1.012695
H	-3.162570	-1.214584	-2.341483
H	-1.663238	-2.126733	-2.093515
O	-3.743629	1.084233	-0.744624
O	-3.583873	-0.089613	1.131816
H	-3.014508	-0.767840	1.509937

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	1.507078
N1	H2	1.071752
N1	H21	1.019641
N1	H22	1.018050
C3	C6	1.541934
C3	C5	1.525147
C3	H4	1.089236
C5	H9	1.092001
C5	H7	1.090626
C5	H8	1.088330
C6	N11	1.368379
C6	O10	1.209039
N11	C13	1.457209
N11	H12	1.010656
C13	C16	1.538523
C13	C15	1.526128
C13	H14	1.090847
C15	H17	1.090072
C15	H19	1.089986
C15	H18	1.088666
C16	N23	1.340162
C16	O20	1.240437
N23	C25	1.464307
N23	H24	1.012036
C25	C28	1.534785
C25	C27	1.528210
C25	H26	1.088185
C27	H29	1.092973
C27	H31	1.090636
C27	H30	1.088691
C28	O33	1.342905
C28	O32	1.193882
O33	H34	0.962883

Total SCF energy

	Value	Units
Total Energy	-819.31823430	Eh
Nuclear Repulsion	1233.27575570	Eh
Electronic Energy	-2052.59399000	Eh
One Electron Energy	-3546.43640887	Eh
Two Electron Energy	1493.84241887	Eh
Potential Energy	-1634.51814877	Eh
Kinetic Energy	815.19991447	Eh
Virial Ratio	2.00505191
Dispersion correction	-0.064906202	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.67526	-4.24217	3.43309
y	-4.76603	3.49806	-1.26797
z	0.76906	1.18567	1.95473
μ [Debye]			10.54612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3182343	Eh
Final Single Point Energy	-819.38664075
Nuclear Repulsion	1233.2757557	Eh
Zero point vibrational energy	0.29366645	Eh
Dispersion correction	-0.064906202	Eh


Total enthalpy	-819.07378074	Eh
Final Gibbs free energy	-819.13159233	Eh

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