ETN_NO3_C017_OptFreq

Title:	ETN_NO3_C017_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313901
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N5O15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
ETN_NO3_C017_OptFreq
O	1.949585	-0.741815	-1.104583
N	2.788884	-1.786338	-0.736052
O	3.249036	-2.349458	-1.684534
O	2.947996	-2.018274	0.427331
O	2.934979	1.938417	0.693821
N	4.178890	1.404726	0.472812
O	4.301611	0.558728	-0.379298
O	5.024105	1.863386	1.181287
C	2.047277	1.974391	-1.611907
C	1.843980	1.530510	-0.173164
O	1.953248	3.404031	-1.735431
N	0.651031	3.893765	-1.846417
O	0.610483	5.085285	-1.876554
O	-0.243210	3.099654	-1.927442
C	1.410798	0.074121	-0.036036
C	-0.113282	0.012055	-0.148229
O	-0.542189	-1.357875	-0.245919
N	-0.750703	-1.833953	-1.530960
O	-0.965823	-3.011287	-1.554470
O	-0.723051	-1.061323	-2.448630
H	3.044505	1.750512	-1.979384
H	1.320408	1.492735	-2.262254
H	-0.528646	0.390018	0.783004
H	-0.495330	0.585993	-0.987431
H	1.033573	2.119315	0.283799
H	1.723029	-0.321680	0.925065
N	-0.211927	2.480358	2.455843
O	-0.581070	3.104280	3.446047
O	-0.371683	2.960267	1.299830
O	0.326290	1.350848	2.567826

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	1.448391
O1	N2	1.389700
N2	O4	1.196901
N2	O3	1.195183
O5	C10	1.452009
O5	N6	1.371490
N6	O7	1.207006
N6	O8	1.194443
C9	C10	1.519323
C9	O11	1.438044
C9	H22	1.087788
C9	H21	1.086105
C10	C15	1.525621
C10	H25	1.101030
O11	N12	1.395681
N12	O14	1.198684
N12	O13	1.192591
C15	C16	1.529464
C15	H26	1.085293
C16	O17	1.438823
C16	H23	1.087464
C16	H24	1.086106
O17	N18	1.386167
N18	O20	1.199933
N18	O19	1.197057
N27	O29	1.261824
N27	O30	1.256189
N27	O28	1.227212

Total SCF energy

	Value	Units
Total Energy	-1558.47957496	Eh
Nuclear Repulsion	2450.61299506	Eh
Electronic Energy	-4009.09257002	Eh
One Electron Energy	-7034.80095856	Eh
Two Electron Energy	3025.70838854	Eh
Potential Energy	-3111.76464608	Eh
Kinetic Energy	1553.28507112	Eh
Virial Ratio	2.00334421
Dispersion correction	-0.056947483	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69196	2.88329	1.19133
y	0.81018	-2.06014	-1.24996
z	-1.52762	-1.37474	-2.90236
μ [Debye]			8.58412

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2122.38795	-2243.77910	.30436
yy	-0.75098	-0.58600	3198.44693
zz	-3336.27891	0.69337	-0.24716
xy	0.67687	1653.01278	-1783.65695
xz	0.65	0.61	-0.44
yz	-78.10896	87.02764	3


1/3 trace	1066.168043
Anisotropy	4446.819534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.47957496	Eh
Final Single Point Energy	-1558.53647556
Nuclear Repulsion	2450.61299506	Eh
Zero point vibrational energy	0.18035493	Eh
Dispersion correction	-0.056947483	Eh


Total enthalpy	-1558.33189134	Eh
Final Gibbs free energy	-1558.40834033	Eh

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