/AAA AAA-H_tc_002_OptFreq

Title:	/AAA AAA-H_tc_002_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304240
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_tc_002_OptFreq
N	-2.440452	-2.085829	0.606739
H	-3.296080	-2.635170	0.589725
C	-2.515346	-0.848946	-0.236151
H	-2.314960	-1.143579	-1.265209
C	-3.871347	-0.177622	-0.077737
C	-1.386116	0.019921	0.339392
H	-4.049224	0.090778	0.965385
H	-3.899192	0.736763	-0.670314
H	-4.676033	-0.826767	-0.428065
O	-1.124477	-0.091852	1.526512
N	-0.763957	0.833830	-0.518059
H	-1.090477	0.868475	-1.468977
C	0.283044	1.782307	-0.117871
H	0.814151	2.038304	-1.039734
C	-0.313192	3.039835	0.497216
C	1.330180	1.161077	0.832116
H	-1.016840	3.495219	-0.201784
H	-0.825445	2.795281	1.427062
H	0.473467	3.755218	0.727402
O	1.647018	1.736588	1.844307
H	-1.629863	-2.641751	0.298652
H	-2.225905	-1.749533	1.559435
N	1.958234	-0.004794	0.472142
H	2.674759	-0.273520	1.131154
C	1.847177	-0.810761	-0.729269
H	1.137734	-0.345551	-1.406334
C	3.194353	-0.987656	-1.422299
C	1.226575	-2.143580	-0.313782
H	3.926805	-1.423440	-0.742793
H	3.102582	-1.640686	-2.292055
H	3.559003	-0.014719	-1.751515
O	0.056991	-2.441450	-0.471161
O	2.096086	-2.941054	0.290205
H	1.654196	-3.754052	0.570269

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	1.498650
N1	H22	1.032838
N1	H21	1.030059
N1	H2	1.016939
C3	C6	1.536665
C3	C5	1.521351
C3	H4	1.089001
C5	H7	1.091688
C5	H9	1.091622
C5	H8	1.089965
C6	N11	1.335946
C6	O10	1.220738
N11	C13	1.468322
N11	H12	1.006012
C13	C16	1.544311
C13	C15	1.521580
C13	H14	1.094276
C15	H17	1.091373
C15	H18	1.089414
C15	H19	1.087930
C16	N23	1.372330
C16	O20	1.206702
N23	C25	1.450967
N23	H24	1.009910
C25	C28	1.527803
C25	C27	1.525276
C25	H26	1.085425
C27	H30	1.091488
C27	H29	1.090010
C27	H31	1.089935
C28	O33	1.325449
C28	O32	1.217137
O33	H34	0.966782

Total SCF energy

	Value	Units
Total Energy	-819.34658350	Eh
Nuclear Repulsion	1263.45618743	Eh
Electronic Energy	-2082.80277094	Eh
One Electron Energy	-3608.46577870	Eh
Two Electron Energy	1525.66300777	Eh
Potential Energy	-1634.59004773	Eh
Kinetic Energy	815.24346422	Eh
Virial Ratio	2.00503300
Dispersion correction	-0.064279831	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.28026	5.35422	-2.92604
y	2.37614	-4.83361	-2.45747
z	-6.62940	4.82741	-1.80198
μ [Debye]			10.73832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.3465835	Eh
Final Single Point Energy	-819.4148333
Nuclear Repulsion	1263.45618743	Eh
Zero point vibrational energy	0.29378473	Eh
Dispersion correction	-0.064279831	Eh


Total enthalpy	-819.10112969	Eh
Final Gibbs free energy	-819.15901785	Eh

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