Tetryl_NO3_C0_OptFreq

Title:	Tetryl_NO3_C0_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313861
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H5N6O11
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

29
Tetryl_NO3_C0_OptFreq
O	0.037320	-0.062379	-0.137981
O	6.890512	-0.221052	-0.453714
O	0.866542	1.917747	-0.034492
O	6.061478	1.706210	-0.894905
O	2.493948	1.109824	-2.580941
O	2.716189	3.265427	-2.470301
O	2.513670	-3.322576	2.387118
O	4.634120	-3.471969	2.051384
N	3.448723	2.024774	-0.823649
N	0.964381	0.711267	-0.016382
N	5.979145	0.579914	-0.467286
N	2.843855	2.143254	-2.026357
N	3.564838	-2.916199	1.935844
C	3.468308	0.751299	-0.214927
C	2.296978	0.112985	0.205027
C	4.671976	0.088466	0.041022
C	3.529166	-1.658669	1.165315
C	2.307450	-1.082467	0.888592
C	4.715444	-1.102003	0.746928
C	3.761891	3.227102	-0.061489
H	1.387180	-1.536304	1.220852
H	5.660952	-1.565804	0.974875
H	2.839150	3.766136	0.153507
H	4.448277	3.847213	-0.632579
H	4.231968	2.897442	0.865104
O	3.505625	1.321462	2.803899
O	5.572509	1.627979	2.257687
O	5.015270	-0.081008	3.457863
N	4.698821	0.959095	2.857654

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	N10	1.213572
O2	N11	1.213392
O3	N10	1.210576
O4	N11	1.207551
O5	N12	1.223918
O6	N12	1.213531
O7	N13	1.213979
O8	N13	1.210617
N9	C20	1.457585
N9	C14	1.411618
N9	N12	1.351447
N10	C15	1.477423
N11	C16	1.486132
N13	C17	1.475252
C14	C15	1.398506
C14	C16	1.397739
C15	C18	1.377126
C16	C19	1.384705
C17	C18	1.378831
C17	C19	1.375565
C18	H21	1.078546
C19	H22	1.077523
C20	H23	1.090060
C20	H25	1.090056
C20	H24	1.087110
O26	N29	1.248165
O27	N29	1.253274
O28	N29	1.241855

Total SCF energy

	Value	Units
Total Energy	-1426.11297171	Eh
Nuclear Repulsion	2354.83693912	Eh
Electronic Energy	-3780.94991083	Eh
One Electron Energy	-6656.75655158	Eh
Two Electron Energy	2875.80664075	Eh
Potential Energy	-2847.37689393	Eh
Kinetic Energy	1421.26392222	Eh
Virial Ratio	2.00341179
Dispersion correction	-0.073641377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.47108	-1.22876	-0.75768
y	5.32973	-5.85706	-0.52733
z	0.30643	-1.88712	-1.58069
μ [Debye]			4.65276

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1871.91881	-1997.86097	-0.48426
yy	.36885	-0.79338	2202.31647
zz	-2320.80376	0.82667	0.48988
xy	-0.27683	1753.78545	-1886.14779
xz	0.28	-0.78	-0.54
yz	-88.88386	90.50212	6


1/3 trace	734.107363
Anisotropy	3939.91821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1426.11297171	Eh
Final Single Point Energy	-1426.18676458
Nuclear Repulsion	2354.83693912	Eh
Zero point vibrational energy	0.17366697	Eh
Dispersion correction	-0.073641377	Eh


Total enthalpy	-1425.99012895	Eh
Final Gibbs free energy	-1426.06266941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License