ETN_NO3_C021_OptFreq

Title:	ETN_NO3_C021_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313897
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N5O15
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
ETN_NO3_C021_OptFreq
O	2.011761	-0.579806	-1.233166
N	1.970617	-1.974423	-1.265086
O	1.325948	-2.530571	-0.423855
O	2.564820	-2.427687	-2.192186
O	1.540876	2.138640	1.016735
N	1.362039	3.490708	0.782019
O	0.705800	4.019898	1.627600
O	1.866132	3.973636	-0.193686
C	3.690346	1.241735	0.256117
C	2.202909	1.393709	-0.028690
O	4.474309	2.273742	-0.385948
N	4.713797	3.407562	0.360913
O	5.370202	4.219815	-0.223667
O	4.270737	3.466814	1.476405
C	1.515808	0.015503	-0.023273
C	-0.012677	0.029415	0.011139
O	-0.625278	0.114096	-1.296469
N	-0.856982	1.380722	-1.785413
O	-1.362489	1.379022	-2.868593
O	-0.554675	2.322796	-1.101378
H	3.879067	1.207843	1.325181
H	4.059332	0.317724	-0.183357
H	-0.366298	-0.935488	0.361897
H	-0.382884	0.819572	0.658390
H	2.046904	1.899049	-0.979837
H	1.884932	-0.542965	0.844958
N	3.967607	-1.769691	1.876847
O	4.069517	-1.806307	0.625397
O	3.131549	-0.982225	2.394762
O	4.673522	-2.483507	2.585481

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	C15	1.436734
O1	N2	1.395589
N2	O3	1.196899
N2	O4	1.190815
O5	C10	1.444342
O5	N6	1.383894
N6	O8	1.199721
N6	O7	1.194026
C9	C10	1.522064
C9	O11	1.446335
C9	H22	1.087697
C9	H21	1.086123
C10	C15	1.539996
C10	H25	1.088295
O11	N12	1.378660
N12	O14	1.201722
N12	O13	1.196811
C15	C16	1.528936
C15	H26	1.096341
C16	O17	1.446475
C16	H24	1.086432
C16	H23	1.085871
O17	N18	1.377351
N18	O20	1.202829
N18	O19	1.195332
N27	O29	1.259893
N27	O28	1.256126
N27	O30	1.228825

Total SCF energy

	Value	Units
Total Energy	-1558.48016861	Eh
Nuclear Repulsion	2451.24237108	Eh
Electronic Energy	-4009.72253969	Eh
One Electron Energy	-7036.17959383	Eh
Two Electron Energy	3026.45705414	Eh
Potential Energy	-3111.76049128	Eh
Kinetic Energy	1553.28032267	Eh
Virial Ratio	2.00334765
Dispersion correction	-0.057347256	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79174	-0.69478	-2.48652
y	-2.16010	3.95690	1.79680
z	1.88083	-3.35713	-1.47630
μ [Debye]			8.65359

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2490.88320	-2610.75153	-0.42705
yy	.81945	-0.38227	3361.87287
zz	-3507.97272	0.38336	0.54696
xy	0.74422	1285.93608	-1411.16083
xz	-0.81	-0.17	0.54
yz	-70.43574	83.64181	8


1/3 trace	1120.66426
Anisotropy	4156.453335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48016861	Eh
Final Single Point Energy	-1558.5381441
Nuclear Repulsion	2451.24237108	Eh
Zero point vibrational energy	0.18066442	Eh
Dispersion correction	-0.057347256	Eh


Total enthalpy	-1558.33363866	Eh
Final Gibbs free energy	-1558.40719769	Eh

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