/AAA AAA-H_cc_043_OptFreq

Title:	/AAA AAA-H_cc_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304286
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_043_OptFreq
N	3.447255	1.364606	0.569152
H	2.529541	1.722776	0.881624
C	3.234646	-0.092147	0.252149
H	4.177238	-0.450519	-0.165423
C	2.920157	-0.858550	1.516466
C	2.318194	-0.035312	-0.989061
H	2.105431	-0.404920	2.074870
H	2.663514	-1.886591	1.267752
H	3.808185	-0.889502	2.151762
O	2.808483	0.573191	-1.923742
N	1.129403	-0.696433	-1.125508
H	0.872299	-0.637217	-2.102146
C	-0.063155	-0.661804	-0.264567
H	-0.884877	-0.857186	-0.948882
C	-0.151560	-1.744293	0.814989
C	-0.225951	0.729591	0.354599
H	0.145215	-2.700453	0.384869
H	0.462545	-1.533634	1.683636
H	-1.182612	-1.835434	1.152455
O	0.758639	1.313805	0.816723
H	4.159271	1.510345	1.281465
H	3.710402	1.843099	-0.296604
N	-1.443881	1.283888	0.449236
H	-1.436562	2.163693	0.943464
C	-2.690340	0.951173	-0.253397
H	-3.423666	1.651060	0.149291
C	-2.605550	1.134942	-1.762017
C	-3.199757	-0.438275	0.134809
H	-1.917367	0.428809	-2.224569
H	-2.278831	2.149659	-1.990322
H	-3.586019	0.973744	-2.209778
O	-3.209438	-1.390527	-0.596103
O	-3.635031	-0.459894	1.401434
H	-3.975981	-1.345247	1.590248

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	1.505929
N1	H2	1.033501
N1	H22	1.023589
N1	H21	1.017643
C3	C6	1.543929
C3	C5	1.511547
C3	H4	1.091456
C5	H9	1.092315
C5	H8	1.088390
C5	H7	1.086910
C6	N11	1.367086
C6	O10	1.218313
N11	C13	1.471262
N11	H12	1.011648
C13	C16	1.531617
C13	C15	1.531352
C13	H14	1.087055
C15	H17	1.089642
C15	H19	1.088696
C15	H18	1.084458
C16	N23	1.341475
C16	O20	1.234618
N23	C25	1.469031
N23	H24	1.009144
C25	C28	1.529959
C25	C27	1.522135
C25	H26	1.090764
C27	H30	1.090192
C27	H31	1.089860
C27	H29	1.089116
C28	O33	1.339504
C28	O32	1.200462
O33	H34	0.967340

Total SCF energy

	Value	Units
Total Energy	-819.32961802	Eh
Nuclear Repulsion	1244.08912397	Eh
Electronic Energy	-2063.41874199	Eh
One Electron Energy	-3569.53312661	Eh
Two Electron Energy	1506.11438462	Eh
Potential Energy	-1634.57017559	Eh
Kinetic Energy	815.24055757	Eh
Virial Ratio	2.00501577
Dispersion correction	-0.065251634	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.14206	-3.98580	2.15626
y	-1.22260	2.27117	1.04857
z	3.76191	-2.16483	1.59708
μ [Debye]			7.32268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32961802	Eh
Final Single Point Energy	-819.3985605
Nuclear Repulsion	1244.08912397	Eh
Zero point vibrational energy	0.29517594	Eh
Dispersion correction	-0.065251634	Eh


Total enthalpy	-819.08379003	Eh
Final Gibbs free energy	-819.14147498	Eh

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