/AAA AAA-H_cc_001_OptFreq

Title:	/AAA AAA-H_cc_001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304326
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_001_OptFreq
N	-3.376508	-0.856040	1.277960
H	-2.468998	-0.716015	1.761945
C	-3.302107	-0.025160	0.023833
H	-4.203447	-0.255204	-0.546349
C	-3.289460	1.443964	0.382282
C	-2.203616	-0.733771	-0.798589
H	-2.572829	1.661080	1.169646
H	-3.048563	2.039331	-0.496117
H	-4.284476	1.741543	0.719980
O	-2.479339	-1.884396	-1.087891
N	-1.069657	-0.137532	-1.282118
H	-0.659655	-0.790108	-1.937975
C	-0.017313	0.583568	-0.531601
H	0.870081	0.459202	-1.144434
C	-0.212562	2.088259	-0.358996
C	0.170275	-0.122161	0.814717
H	-0.612299	2.505985	-1.283100
H	0.755180	2.541079	-0.157463
H	-0.872550	2.335326	0.464379
O	-0.794433	-0.190765	1.587171
H	-4.154315	-0.584552	1.875608
H	-3.465718	-1.839888	1.014466
N	1.335374	-0.685211	1.159946
H	1.309561	-1.078706	2.088743
C	2.572898	-0.893381	0.416217
H	3.236230	-1.411949	1.111263
C	2.421444	-1.791148	-0.817096
C	3.277753	0.420614	0.094172
H	1.856149	-1.309010	-1.614943
H	3.405167	-2.039269	-1.211975
H	1.912886	-2.713378	-0.537050
O	2.810776	1.515048	0.252694
O	4.501420	0.186616	-0.390215
H	4.925430	1.036475	-0.572881

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	1.506231
N1	H2	1.037990
N1	H22	1.022421
N1	H21	1.017778
C3	C6	1.544406
C3	C5	1.512273
C3	H4	1.091074
C5	H9	1.092085
C5	H8	1.088153
C5	H7	1.086573
C6	N11	1.369366
C6	O10	1.218054
N11	C13	1.480098
N11	H12	1.011981
C13	C16	1.531605
C13	C15	1.527092
C13	H14	1.085587
C15	H17	1.090070
C15	H18	1.087284
C15	H19	1.083777
C16	N23	1.339277
C16	O20	1.237761
N23	C25	1.458744
N23	H24	1.009043
C25	C27	1.532966
C25	C28	1.525489
C25	H26	1.091793
C27	H29	1.090218
C27	H31	1.089755
C27	H30	1.088671
C28	O33	1.336692
C28	O32	1.200409
O33	H34	0.967167

Total SCF energy

	Value	Units
Total Energy	-819.33088949	Eh
Nuclear Repulsion	1240.12993040	Eh
Electronic Energy	-2059.46081989	Eh
One Electron Energy	-3561.85702568	Eh
Two Electron Energy	1502.39620579	Eh
Potential Energy	-1634.57554734	Eh
Kinetic Energy	815.24465784	Eh
Virial Ratio	2.00501228
Dispersion correction	-0.064928012	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96160	6.08278	-1.87882
y	2.65512	-3.12158	-0.46646
z	-0.30503	1.32953	1.02450
μ [Debye]			5.56714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.33088949	Eh
Final Single Point Energy	-819.39936677
Nuclear Repulsion	1240.1299304	Eh
Zero point vibrational energy	0.29516155	Eh
Dispersion correction	-0.064928012	Eh


Total enthalpy	-819.08472385	Eh
Final Gibbs free energy	-819.14238251	Eh

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