/AAA AAA-H_cc_009_OptFreq

Title:	/AAA AAA-H_cc_009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304318
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_cc_009_OptFreq
N	1.321120	-2.621641	-0.768418
H	0.315033	-2.530570	-0.977537
C	1.869495	-1.237489	-0.531529
H	2.940325	-1.363414	-0.350849
C	1.647950	-0.403692	-1.777939
C	1.286614	-0.908064	0.864971
H	2.086850	0.584233	-1.683244
H	0.590359	-0.298703	-2.006734
H	2.144992	-0.890506	-2.620280
O	1.211402	-1.865077	1.625187
N	0.880339	0.309430	1.283059
H	0.667661	0.263539	2.269402
C	0.947981	1.666598	0.730057
H	0.434366	2.276477	1.480455
C	2.372278	2.192656	0.611072
C	0.136650	1.888714	-0.558819
H	2.859434	2.141034	1.585368
H	2.960120	1.614158	-0.100881
H	2.363143	3.225142	0.268679
O	0.607045	2.531467	-1.471218
H	1.803606	-3.108179	-1.519669
H	1.397355	-3.125313	0.125237
N	-1.138340	1.401880	-0.638341
H	-1.579564	1.623704	-1.518393
C	-1.941440	0.695446	0.327276
H	-1.671722	1.014668	1.337423
C	-3.423247	1.011681	0.088280
C	-1.723919	-0.821347	0.249936
H	-3.717778	0.705606	-0.917622
H	-4.067598	0.492429	0.798448
H	-3.589523	2.083036	0.193832
O	-1.149292	-1.367294	-0.661549
O	-2.214240	-1.547505	1.250280
H	-2.656326	-1.007029	1.914243

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	1.507550
N1	H2	1.031618
N1	H22	1.028648
N1	H21	1.016804
C3	C6	1.548704
C3	C5	1.515862
C3	H4	1.093243
C5	H9	1.092509
C5	H8	1.087138
C5	H7	1.085171
C6	N11	1.349870
C6	O10	1.224524
N11	C13	1.467069
N11	H12	1.010055
C13	C16	1.539089
C13	C15	1.522996
C13	H14	1.094920
C15	H17	1.090522
C15	H18	1.089539
C15	H19	1.087816
C16	N23	1.367088
C16	O20	1.211146
N23	C25	1.440984
N23	H24	1.009146
C25	C28	1.534261
C25	C27	1.533909
C25	H26	1.093182
C27	H29	1.091911
C27	H30	1.090481
C27	H31	1.089307
C28	O33	1.329815
C28	O32	1.207915
O33	H34	0.963536

Total SCF energy

	Value	Units
Total Energy	-819.32827565	Eh
Nuclear Repulsion	1290.37253118	Eh
Electronic Energy	-2109.70080682	Eh
One Electron Energy	-3661.49335766	Eh
Two Electron Energy	1551.79255084	Eh
Potential Energy	-1634.56110355	Eh
Kinetic Energy	815.23282790	Eh
Virial Ratio	2.00502365
Dispersion correction	-0.067930467	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.50881	-2.36156	0.14725
y	3.13636	-4.50311	-1.36675
z	-2.22275	2.42664	0.20389
μ [Debye]			3.53233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32827565	Eh
Nuclear Repulsion	1290.37253118	Eh
Zero point vibrational energy	0.29452657	Eh
Dispersion correction	-0.067930467	Eh

Report data

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