/AAA AAA-H_cc_005_OptFreq

Title:	/AAA AAA-H_cc_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304322
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_005_OptFreq
N	-2.920475	-0.909864	-1.348175
H	-1.821795	-0.911366	-1.367359
C	-3.504181	0.048351	-0.340057
H	-4.217392	0.665227	-0.881599
C	-4.248920	-0.689481	0.766532
C	-2.530136	1.100201	0.222594
H	-5.059021	-1.286759	0.342741
H	-4.693104	0.045524	1.437160
H	-3.597737	-1.337035	1.350450
O	-2.970008	2.227697	0.281091
N	-1.284652	0.845289	0.740904
H	-0.899588	1.717659	1.073269
C	-0.355285	-0.278806	0.813890
H	0.388728	0.042190	1.539661
C	-0.927387	-1.596342	1.331970
C	0.321788	-0.508268	-0.538588
H	-0.114283	-2.305555	1.492591
H	-1.617215	-2.061289	0.630892
H	-1.433573	-1.432456	2.282536
O	-0.375331	-0.835460	-1.516647
H	-3.252893	-1.857581	-1.185053
H	-3.213068	-0.649133	-2.287469
N	1.634895	-0.374789	-0.670547
H	1.994427	-0.567073	-1.596817
C	2.617267	0.021112	0.338546
H	2.201027	0.810607	0.963589
C	3.075492	-1.152965	1.206653
C	3.841371	0.650984	-0.319845
H	3.500667	-1.943292	0.586117
H	3.830257	-0.813829	1.915540
H	2.234922	-1.566578	1.765466
O	4.611427	1.338597	0.281583
O	3.976098	0.303813	-1.612521
H	4.788580	0.705652	-1.950228

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	1.508373
N1	H2	1.098848
N1	H22	1.017774
N1	H21	1.017486
C3	C6	1.540042
C3	C5	1.524327
C3	H4	1.087416
C5	H7	1.092064
C5	H8	1.089621
C5	H9	1.088267
C6	N11	1.372900
C6	O10	1.211675
N11	C13	1.460356
N11	H12	1.009837
C13	C16	1.529797
C13	C15	1.526961
C13	H14	1.087813
C15	H17	1.090835
C15	H19	1.089339
C15	H18	1.087910
C16	N23	1.326454
C16	O20	1.244841
N23	C25	1.462895
N23	H24	1.012034
C25	C27	1.530371
C25	C28	1.525991
C25	H26	1.089604
C27	H29	1.091080
C27	H31	1.090828
C27	H30	1.089589
C28	O33	1.345247
C28	O32	1.194786
O33	H34	0.967289

Total SCF energy

	Value	Units
Total Energy	-819.33067742	Eh
Nuclear Repulsion	1197.19557853	Eh
Electronic Energy	-2016.52625595	Eh
One Electron Energy	-3475.24596969	Eh
Two Electron Energy	1458.71971374	Eh
Potential Energy	-1634.53859844	Eh
Kinetic Energy	815.20792102	Eh
Virial Ratio	2.00505731
Dispersion correction	-0.062609175	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-11.42639	9.41360	-2.01280
y	-11.96296	9.58346	-2.37950
z	6.49063	-7.16216	-0.67154
μ [Debye]			8.10365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33067742	Eh
Nuclear Repulsion	1197.19557853	Eh
Zero point vibrational energy	0.2928689	Eh
Dispersion correction	-0.062609175	Eh

Report data

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