/AAA AAA-H_ct_010_OptFreq

Title:	/AAA AAA-H_ct_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304270
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_ct_010_OptFreq
N	1.260956	-2.324021	-0.361426
H	1.714196	-2.292208	-1.287872
C	1.582794	-1.015019	0.293070
H	0.769597	-0.780840	0.975666
C	2.906213	-1.106037	1.045624
C	1.719941	-0.025479	-0.877576
H	2.840854	-1.835347	1.854749
H	3.149275	-0.140063	1.487462
H	3.716060	-1.383022	0.368142
O	2.072162	-0.469003	-1.956948
N	1.504436	1.286494	-0.645939
H	1.722735	1.890545	-1.425421
C	0.884545	1.878881	0.537573
H	1.462753	1.637585	1.431253
C	0.819363	3.394829	0.380134
C	-0.508166	1.293013	0.795106
H	0.351006	3.834710	1.259796
H	0.232543	3.672105	-0.498379
H	1.823896	3.807602	0.281011
O	-0.874416	1.039355	1.932991
H	1.605708	-3.115670	0.176423
H	0.230375	-2.419062	-0.501720
N	-1.268879	1.025305	-0.292220
H	-0.873283	1.148161	-1.210233
C	-2.446217	0.160915	-0.186335
H	-3.057691	0.516843	0.643363
C	-3.233264	0.158781	-1.482794
C	-1.860377	-1.217933	0.140733
H	-2.620799	-0.210583	-2.306285
H	-4.103554	-0.490773	-1.393145
H	-3.576607	1.168851	-1.706829
O	-1.426739	-1.957511	-0.719082
O	-1.702893	-1.524947	1.421812
H	-1.857834	-0.740282	1.976187

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	1.498476
N1	H22	1.044420
N1	H2	1.031863
N1	H21	1.017273
C3	C6	1.538964
C3	C5	1.525143
C3	H4	1.087229
C5	H9	1.091584
C5	H7	1.091260
C5	H8	1.089681
C6	N11	1.349582
C6	O10	1.218941
N11	C13	1.461468
N11	H12	1.010012
C13	C16	1.532713
C13	C15	1.525495
C13	H14	1.091427
C15	H18	1.092257
C15	H19	1.090547
C15	H17	1.089339
C16	N23	1.353747
C16	O20	1.221992
N23	C25	1.464413
N23	H24	1.007143
C25	C28	1.533429
C25	C27	1.516659
C25	H26	1.090405
C27	H29	1.090725
C27	H31	1.090100
C27	H30	1.089661
C28	O33	1.326734
C28	O32	1.214207
O33	H34	0.973159

Total SCF energy

	Value	Units
Total Energy	-819.35324050	Eh
Nuclear Repulsion	1289.18927332	Eh
Electronic Energy	-2108.54251382	Eh
One Electron Energy	-3658.23898138	Eh
Two Electron Energy	1549.69646756	Eh
Potential Energy	-1634.60363063	Eh
Kinetic Energy	815.25039013	Eh
Virial Ratio	2.00503263
Dispersion correction	-0.066798597	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.87590	-2.80383	1.07207
y	3.97300	-4.29779	-0.32479
z	0.08030	0.00708	0.08738
μ [Debye]			2.85595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3532405	Eh
Final Single Point Energy	-819.42515121
Nuclear Repulsion	1289.18927332	Eh
Zero point vibrational energy	0.2942905	Eh
Dispersion correction	-0.066798597	Eh


Total enthalpy	-819.11110035	Eh
Final Gibbs free energy	-819.16779426	Eh

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