/AAA AAA-H_tc_044_OptFreq

Title:	/AAA AAA-H_tc_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304202
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_044_OptFreq
N	-3.466900	0.842389	-0.850252
H	-4.239518	1.488255	-0.999322
C	-3.571922	0.091416	0.460793
H	-3.650742	0.846858	1.242726
C	-4.760795	-0.846068	0.445480
C	-2.212368	-0.627572	0.466183
H	-4.634016	-1.604889	-0.328047
H	-4.833533	-1.352028	1.408315
H	-5.693151	-0.302837	0.279927
O	-1.978763	-1.387962	-0.449458
N	-1.324875	-0.236212	1.411670
H	-1.641353	0.489584	2.032720
C	0.092600	-0.173452	1.069711
H	0.584906	0.278004	1.932253
C	0.704222	-1.554297	0.820927
C	0.234419	0.835931	-0.096414
H	0.307144	-2.241956	1.566592
H	0.455374	-1.939465	-0.163910
H	1.784471	-1.536280	0.942107
O	-0.759077	1.401473	-0.560254
H	-2.548283	1.329810	-0.869495
H	-3.445106	0.151562	-1.604382
N	1.446389	1.133933	-0.614057
H	1.370551	1.870503	-1.300606
C	2.814832	0.819773	-0.174703
H	3.433388	1.528301	-0.733102
C	3.104449	1.039611	1.305454
C	3.311103	-0.555849	-0.654823
H	2.699166	0.247750	1.932798
H	4.182113	1.033217	1.454768
H	2.711273	2.004996	1.626557
O	4.179763	-1.144430	-0.085314
O	2.756059	-1.031239	-1.781583
H	2.040755	-0.456255	-2.073063

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	1.514539
N1	H21	1.040099
N1	H22	1.022951
N1	H2	1.017990
C3	C6	1.537973
C3	C5	1.514110
C3	H4	1.090103
C5	H9	1.091694
C5	H7	1.090975
C5	H8	1.090109
C6	N11	1.354530
C6	O10	1.212915
N11	C13	1.459490
N11	H12	1.006301
C13	C16	1.548811
C13	C15	1.530591
C13	H14	1.090943
C15	H17	1.089294
C15	H19	1.087174
C15	H18	1.086363
C16	N23	1.351159
C16	O20	1.233702
N23	C25	1.471178
N23	H24	1.009770
C25	C28	1.539200
C25	C27	1.524163
C25	H26	1.093816
C27	H31	1.090717
C27	H29	1.088512
C27	H30	1.087978
C28	O33	1.343003
C28	O32	1.193875
O33	H34	0.962926

Total SCF energy

	Value	Units
Total Energy	-819.32696393	Eh
Nuclear Repulsion	1233.48312985	Eh
Electronic Energy	-2052.81009377	Eh
One Electron Energy	-3548.19383816	Eh
Two Electron Energy	1495.38374438	Eh
Potential Energy	-1634.55620826	Eh
Kinetic Energy	815.22924434	Eh
Virial Ratio	2.00502646
Dispersion correction	-0.065148695	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-10.80153	6.14311	-4.65842
y	3.16183	-0.36345	2.79838
z	5.66412	-5.49371	0.17041
μ [Debye]			13.81973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.32696393	Eh
Final Single Point Energy	-819.3959912
Nuclear Repulsion	1233.48312985	Eh
Zero point vibrational energy	0.29455441	Eh
Dispersion correction	-0.065148695	Eh


Total enthalpy	-819.08202262	Eh
Final Gibbs free energy	-819.13951917	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License