NG_NO3_C09_OptFreq

Title:	NG_NO3_C09_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313872
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C3H5N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
NG_NO3_C09_OptFreq
O	2.052914	-0.629563	-1.198895
O	-0.546815	-1.350556	-0.220791
O	3.430295	1.375123	0.330759
O	2.203516	-2.510998	-0.016895
O	2.792872	-2.437112	-2.092373
O	-0.229926	-1.503826	1.969100
O	3.904905	1.781861	-1.808147
O	-1.046606	-3.155395	0.838756
O	5.459078	1.341910	-0.375643
N	2.366391	-1.969756	-1.077759
N	-0.605667	-2.049883	0.968024
N	4.321900	1.508363	-0.718557
C	1.479715	0.011289	-0.023291
C	-0.034958	-0.000809	-0.117314
C	2.022974	1.426320	-0.006775
H	1.822925	-0.521617	0.859142
H	-0.374515	0.467926	-1.036585
H	-0.469630	0.535621	0.723879
H	1.535500	1.990440	0.788077
H	1.867008	1.946419	-0.944892
O	-0.498920	2.899934	-0.705888
O	-1.586939	4.299091	0.529555
O	-0.445395	2.711932	1.451190
N	-0.852905	3.316302	0.424209

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.456466
O1	N10	1.381687
O2	C14	1.447246
O2	N11	1.380508
O3	C15	1.448138
O3	N12	1.383393
O4	N10	1.202041
O5	N10	1.195721
O6	N11	1.200630
O7	N12	1.198287
O8	N11	1.197203
O9	N12	1.199363
C13	C14	1.517637
C13	C15	1.515822
C13	H16	1.086494
C14	H18	1.088257
C14	H17	1.086311
C15	H19	1.089794
C15	H20	1.083924
O21	N24	1.255304
O22	N24	1.231169
O23	N24	1.259372

Total SCF energy

	Value	Units
Total Energy	-1239.30642043	Eh
Nuclear Repulsion	1618.74571764	Eh
Electronic Energy	-2858.05213807	Eh
One Electron Energy	-4936.07580548	Eh
Two Electron Energy	2078.02366740	Eh
Potential Energy	-2474.48600984	Eh
Kinetic Energy	1235.17958940	Eh
Virial Ratio	2.00334108
Dispersion correction	-0.040716956	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84224	3.51945	1.67721
y	2.86987	-5.27040	-2.40053
z	0.81479	-1.20921	-0.39442
μ [Debye]			7.51064

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2196.32593	-2304.87311	.55428
yy	-0.81349	-0.17611	2503.41324
zz	-2626.29249	-0.68917	-0.56719
xy	0.45093	560.73196	-652.92643
xz	0.46	0.12	0.87
yz	-90.27421	105.90123	6


1/3 trace	834.466777
Anisotropy	2747.027512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1239.30642043	Eh
Final Single Point Energy	-1239.34792057
Nuclear Repulsion	1618.74571764	Eh
Zero point vibrational energy	0.14417446	Eh
Dispersion correction	-0.040716956	Eh


Total enthalpy	-1239.18325941	Eh
Final Gibbs free energy	-1239.25047141	Eh

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