Tetryl_NO3_C1_OptFreq

Title:	Tetryl_NO3_C1_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313860
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_C1_OptFreq
O	-0.005511	0.055170	0.118399
O	6.925010	0.111138	-0.207192
O	0.924128	1.946673	-0.275161
O	5.942381	1.364109	-1.652403
O	2.908031	1.562538	-2.736217
O	3.181605	3.649694	-2.204031
O	2.416085	-3.805698	1.246751
O	4.564400	-3.836399	1.127006
N	3.531547	2.097038	-0.704972
N	0.965318	0.761493	-0.044897
N	5.936043	0.538983	-0.764938
N	3.182287	2.460961	-1.955828
N	3.486062	-3.292409	1.007135
C	3.467588	0.720298	-0.390232
C	2.287324	0.084142	0.006643
C	4.638799	-0.034619	-0.347746
C	3.479713	-1.904227	0.504755
C	2.281770	-1.221707	0.455916
C	4.671196	-1.333740	0.119577
C	3.710430	3.111614	0.323251
H	1.365609	-1.678463	0.792621
H	5.602837	-1.871680	0.197976
H	2.809077	3.717688	0.401548
H	4.567026	3.737263	0.071811
H	3.872373	2.580086	1.261466
O	2.739003	-0.704959	3.289289
O	2.118012	1.243822	2.591038
O	4.216371	0.732914	2.637045
N	3.023764	0.423562	2.855822

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	1.211638
O2	N11	1.213337
O3	N10	1.208044
O4	N11	1.211803
O5	N12	1.221224
O6	N12	1.214369
O7	N13	1.210674
O8	N13	1.213716
N9	C20	1.455543
N9	C14	1.413706
N9	N12	1.348727
N10	C15	1.486325
N11	C16	1.478482
N13	C17	1.476305
C14	C15	1.398294
C14	C16	1.394073
C15	C18	1.380985
C16	C19	1.380998
C17	C18	1.379596
C17	C19	1.376027
C18	H21	1.077658
C19	H22	1.078648
C20	H25	1.090410
C20	H24	1.090145
C20	H23	1.088987
O26	N29	1.241991
O27	N29	1.250329
O28	N29	1.251349

Total SCF energy

	Value	Units
Total Energy	-1426.11244109	Eh
Nuclear Repulsion	2358.65302053	Eh
Electronic Energy	-3784.76546162	Eh
One Electron Energy	-6664.52340244	Eh
Two Electron Energy	2879.75794082	Eh
Potential Energy	-2847.37459253	Eh
Kinetic Energy	1421.26215144	Eh
Virial Ratio	2.00341266
Dispersion correction	-0.073439342	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.36057	-0.69821	0.66236
y	5.03510	-5.46779	-0.43269
z	1.50791	-3.27112	-1.76321
μ [Debye]			4.91221

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1674.36211	-1795.83723	.03948
yy	.57684	-0.81590	2554.48856
zz	-2676.69895	0.95257	-0.26831
xy	-0.14360	1559.76235	-1691.91238
xz	-0.30	-0.77	-0.56
yz	-118.05476	120.31616	1


1/3 trace	851.41991
Anisotropy	3887.634612

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1426.11244109	Eh
Final Single Point Energy	-1426.1858802
Nuclear Repulsion	2358.65302053	Eh
Zero point vibrational energy	0.17332464	Eh
Dispersion correction	-0.073439342	Eh


Total enthalpy	-1425.98962402	Eh
Final Gibbs free energy	-1426.06206651	Eh

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