DEGDN_NO3_C05_OptFreq

Title:	DEGDN_NO3_C05_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313944
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H8N3O10
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
DEGDN_NO3_C05_OptFreq
O	0.033752	-0.142006	0.314637
C	1.448589	0.072079	0.036074
C	1.805205	1.544240	-0.014115
N	-0.343051	0.011270	1.616811
O	1.086212	2.273457	-0.992424
O	-1.523468	-0.121511	1.793526
O	0.503265	0.244520	2.444301
C	1.654511	2.311565	-2.288394
C	1.121002	1.183483	-3.168248
O	1.402141	1.465648	-4.566436
N	0.539642	2.334683	-5.179100
O	0.848672	2.593351	-6.310422
O	-0.415205	2.737621	-4.564754
H	2.047455	-0.442804	0.785587
H	1.589457	-0.425649	-0.921332
H	1.577581	2.017451	0.942839
H	2.882363	1.598684	-0.193657
H	1.363387	3.272512	-2.719855
H	2.744511	2.246918	-2.241034
H	1.652514	0.245408	-3.004639
H	0.049559	1.056203	-3.026195
O	3.937128	0.040223	-1.758244
O	2.713632	-1.600598	-2.457043
O	4.848092	-1.860885	-2.236745
N	3.846156	-1.149279	-2.153459

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	C2	1.457804
O1	N4	1.364233
C2	C3	1.515570
C2	H14	1.088813
C2	H15	1.088211
C3	O5	1.416262
C3	H17	1.093375
C3	H16	1.091560
N4	O7	1.206398
N4	O6	1.200934
O5	C8	1.415611
C8	C9	1.526874
C8	H19	1.092942
C8	H18	1.092854
C9	O10	1.453818
C9	H20	1.090531
C9	H21	1.088287
O10	N11	1.369118
N11	O13	1.204787
N11	O12	1.200957
O22	N25	1.256736
O23	N25	1.256369
O24	N25	1.231745

Total SCF energy

	Value	Units
Total Energy	-1074.06271007	Eh
Nuclear Repulsion	1313.31675744	Eh
Electronic Energy	-2387.37946751	Eh
One Electron Energy	-4099.32419863	Eh
Two Electron Energy	1711.94473112	Eh
Potential Energy	-2144.40197994	Eh
Kinetic Energy	1070.33926987	Eh
Virial Ratio	2.00347875
Dispersion correction	-0.039007586	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	2.63037	-4.28918	-1.65881
y	3.78168	-1.95821	1.82347
z	3.30592	-2.53169	0.77422
μ [Debye]			6.56754

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1272.43676	-1375.57885	-0.81671
yy	.45675	.35265	1005.21903
zz	-1095.69405	0.11616	-0.46849
xy	0.87580	2906.67144	-3007.30676
xz	0.56	0.75	0.32
yz	-521.24609	536.99510	5


1/3 trace	334.64461
Anisotropy	5305.04617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.06271007	Eh
Final Single Point Energy	-1074.10174141
Nuclear Repulsion	1313.31675744	Eh
Zero point vibrational energy	0.17090796	Eh
Dispersion correction	-0.039007586	Eh


Total enthalpy	-1073.91220682	Eh
Final Gibbs free energy	-1073.97681024	Eh

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