TMETN_NO3_C006_OptFreq

Title:	TMETN_NO3_C006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313845
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H9N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
TMETN_NO3_C006_OptFreq
C	2.179667	1.393683	-0.166628
C	1.544101	-0.004797	-0.108966
C	1.988006	-0.721374	-1.391607
C	2.172704	-0.668539	1.127875
C	0.020431	0.075583	0.003964
O	1.658928	2.155322	-1.289046
O	1.438124	-2.059020	-1.499502
O	1.548823	-1.943016	1.432528
N	0.650525	3.051120	-1.016021
N	0.327155	-2.206558	-2.294949
N	0.595213	-1.940259	2.421658
O	0.214139	3.573676	-2.002997
O	0.323258	3.234032	0.125921
O	-0.096578	-3.327516	-2.300003
O	-0.095668	-1.252486	-2.894877
O	0.092187	-3.016197	2.586362
O	0.364024	-0.918190	3.013202
H	3.248370	1.320180	-0.355877
H	2.017754	1.945586	0.753901
H	1.708733	-0.151255	-2.273242
H	3.066000	-0.876237	-1.369896
H	2.114384	-0.024317	1.999817
H	3.215955	-0.909946	0.940271
H	-0.271603	0.634992	0.891913
H	-0.408997	0.555670	-0.875595
H	-0.415297	-0.922814	0.070717
N	5.562833	0.401350	0.574642
O	5.000554	-0.179733	-0.395026
O	4.848427	0.962927	1.436051
O	6.790247	0.411765	0.663852

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.537210
C1	O6	1.452957
C1	H18	1.087816
C1	H19	1.085443
C2	C4	1.538009
C2	C3	1.534830
C2	C5	1.529962
C3	O7	1.450279
C3	H21	1.089277
C3	H20	1.086420
C4	O8	1.451321
C4	H23	1.087127
C4	H22	1.085682
C5	H26	1.091381
C5	H25	1.090191
C5	H24	1.089346
O6	N9	1.376181
O7	N10	1.374320
O8	N11	1.373957
N9	O13	1.201912
N9	O12	1.199008
N10	O15	1.203722
N10	O14	1.198383
N11	O17	1.203328
N11	O16	1.199085
N27	O28	1.262565
N27	O29	1.252106
N27	O30	1.230696

Total SCF energy

	Value	Units
Total Energy	-1317.99753967	Eh
Nuclear Repulsion	1918.34426825	Eh
Electronic Energy	-3236.34180792	Eh
One Electron Energy	-5640.08874472	Eh
Two Electron Energy	2403.74693681	Eh
Potential Energy	-2631.45966082	Eh
Kinetic Energy	1313.46212115	Eh
Virial Ratio	2.00345303
Dispersion correction	-0.055401915	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.57511	-1.48992	-3.06503
y	2.66177	-2.69791	-0.03614
z	0.56837	-1.16688	-0.59851
μ [Debye]			7.93836

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2381.68965	-2523.76334	-0.95655
yy	-0.20701	-0.20533	2238.55974
zz	-2351.92696	-0.12743	0.93022
xy	-0.34416	1630.29736	-1736.93724
xz	-0.26	0.30	0.91
yz	372.85831	-380.04169	2


1/3 trace	746.177803
Anisotropy	3749.943831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1317.99753967	Eh
Final Single Point Energy	-1318.05296457
Nuclear Repulsion	1918.34426825	Eh
Zero point vibrational energy	0.20161601	Eh
Dispersion correction	-0.055401915	Eh


Total enthalpy	-1317.82895684	Eh
Final Gibbs free energy	-1317.90117425	Eh

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