ETN_NO3_C012_OptFreq

Title:	ETN_NO3_C012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313906
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_C012_OptFreq
O	2.120418	-0.460127	-1.546714
N	2.240522	-1.832340	-1.684136
O	2.047757	-2.519139	-0.720312
O	2.531637	-2.160490	-2.796332
O	1.781922	2.143667	-1.292648
N	2.586759	3.135889	-1.827798
O	2.071535	3.704615	-2.742165
O	3.670585	3.314654	-1.342414
C	2.112093	2.150281	1.138414
C	2.352983	1.420952	-0.175354
O	0.725110	2.512845	1.317776
N	0.347970	3.752997	0.837564
O	-0.819312	3.966521	0.975117
O	1.192326	4.473550	0.374899
C	1.794503	0.000745	-0.212169
C	0.332301	-0.196036	0.131112
O	-0.565321	0.608963	-0.662385
N	-1.018985	0.025593	-1.829863
O	-1.712452	0.755516	-2.473466
O	-0.707163	-1.111906	-2.065946
H	2.313246	1.462796	1.959221
H	2.736120	3.036057	1.205825
H	0.060482	-1.243889	0.054372
H	0.166439	0.139726	1.151334
H	3.428983	1.336471	-0.309038
H	2.375774	-0.547039	0.529631
N	3.466108	-0.631048	2.836228
O	4.101361	-0.181249	1.847772
O	4.048391	-1.207674	3.749613
O	2.215666	-0.472432	2.868562

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	1.449011
O1	N2	1.384297
N2	O3	1.199086
N2	O4	1.195579
O5	C10	1.448024
O5	N6	1.385154
N6	O8	1.200930
N6	O7	1.193722
C9	C10	1.521820
C9	O11	1.444765
C9	H21	1.089414
C9	H22	1.085612
C10	C15	1.526513
C10	H25	1.087559
O11	N12	1.382322
N12	O14	1.202577
N12	O13	1.194596
C15	C16	1.514793
C15	H26	1.090051
C16	O17	1.443394
C16	H24	1.086784
C16	H23	1.085251
O17	N18	1.381715
N18	O20	1.202860
N18	O19	1.194951
N27	O30	1.260877
N27	O28	1.258138
N27	O29	1.227120

Total SCF energy

	Value	Units
Total Energy	-1558.48821496	Eh
Nuclear Repulsion	2472.01093044	Eh
Electronic Energy	-4030.49914540	Eh
One Electron Energy	-7077.69074698	Eh
Two Electron Energy	3047.19160158	Eh
Potential Energy	-3111.76873609	Eh
Kinetic Energy	1553.28052113	Eh
Virial Ratio	2.00335271
Dispersion correction	-0.057061095	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.72745	-3.11062	-1.38317
y	-1.03437	2.22921	1.19484
z	5.52764	-7.12695	-1.59930
μ [Debye]			6.17326

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1741.74189	-1865.52785	.50266
yy	-0.49452	.70907	2849.36278
zz	-2978.04562	0.09218	-0.78489
xy	-0.61274	2228.89794	-2368.08495
xz	-0.85	-0.37	0.34
yz	-356.85967	369.61896	9


1/3 trace	949.693517
Anisotropy	4994.336395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48821496	Eh
Final Single Point Energy	-1558.54531383
Nuclear Repulsion	2472.01093044	Eh
Zero point vibrational energy	0.18062166	Eh
Dispersion correction	-0.057061095	Eh


Total enthalpy	-1558.34057314	Eh
Final Gibbs free energy	-1558.41645788	Eh

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