ETN_NO3_C014_OptFreq

Title:	ETN_NO3_C014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313904
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_C014_OptFreq
O	1.853673	-0.721681	-1.225848
N	2.300885	-2.023232	-1.087590
O	2.670394	-2.492586	-2.121653
O	2.263984	-2.534159	-0.001487
O	3.179402	1.541278	0.965108
N	4.305262	0.748790	0.832949
O	4.306044	-0.100254	-0.017817
O	5.157112	1.011852	1.626239
C	2.505216	1.875532	-1.402823
C	2.122115	1.375454	-0.019774
O	2.820480	3.283530	-1.343418
N	4.152229	3.599561	-1.188991
O	4.349127	4.777304	-1.135917
O	4.958759	2.706164	-1.140324
C	1.505745	-0.030582	-0.002425
C	-0.012115	0.017036	0.084797
O	-0.561020	-1.319337	0.097098
N	-0.474371	-1.978964	1.307248
O	-0.923670	-3.086367	1.271580
O	0.015199	-1.397426	2.239429
H	3.318227	1.324326	-1.861348
H	1.603533	1.848888	-2.015083
H	-0.335532	0.576695	0.957735
H	-0.439269	0.474189	-0.806987
H	1.373122	2.074506	0.362090
H	1.908529	-0.584721	0.839005
N	-0.969056	3.092313	-1.080911
O	-0.476941	3.034493	0.074090
O	-0.551615	2.291115	-1.960335
O	-1.846537	3.907993	-1.347691

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	1.447562
O1	N2	1.383166
N2	O4	1.200845
N2	O3	1.194201
O5	C10	1.454423
O5	N6	1.383136
N6	O7	1.201948
N6	O8	1.193381
C9	C10	1.519759
C9	O11	1.444084
C9	H22	1.090231
C9	H21	1.084002
C10	C15	1.535301
C10	H25	1.093382
O11	N12	1.377417
N12	O14	1.204582
N12	O13	1.195267
C15	C16	1.521110
C15	H26	1.085039
C16	O17	1.444763
C16	H24	1.089371
C16	H23	1.086203
O17	N18	1.380970
N18	O20	1.202841
N18	O19	1.195610
N27	O29	1.260778
N27	O28	1.256801
N27	O30	1.227387

Total SCF energy

	Value	Units
Total Energy	-1558.48565621	Eh
Nuclear Repulsion	2440.18838070	Eh
Electronic Energy	-3998.67403691	Eh
One Electron Energy	-7013.55395317	Eh
Two Electron Energy	3014.87991626	Eh
Potential Energy	-3111.77100385	Eh
Kinetic Energy	1553.28534764	Eh
Virial Ratio	2.00334794
Dispersion correction	-0.057311505	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.02055	4.90798	1.88743
y	1.22653	-3.17795	-1.95142
z	-0.81983	1.36644	0.54661
μ [Debye]			7.03910

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2982.40823	-3121.16257	.59197
yy	-0.77713	.21362	3440.36709
zz	-3585.25121	-0.78578	-0.61545
xy	-0.06143	932.09018	-1044.19141
xz	-0.17	0.13	0.97
yz	562.66250	-552.61915	9


1/3 trace	1146.781203
Anisotropy	3886.83168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48565621	Eh
Final Single Point Energy	-1558.54325237
Nuclear Repulsion	2440.1883807	Eh
Zero point vibrational energy	0.18081769	Eh
Dispersion correction	-0.057311505	Eh


Total enthalpy	-1558.3391085	Eh
Final Gibbs free energy	-1558.41260583	Eh

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