ETN_NO3_C022_OptFreq

Title:	ETN_NO3_C022_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313896
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_C022_OptFreq
O	2.076702	-0.562089	-1.222626
N	2.028318	-1.940300	-1.309177
O	2.497893	-2.357594	-2.325537
O	1.548267	-2.547874	-0.392255
O	1.991398	2.083456	-1.240715
N	3.116103	2.088249	-2.065860
O	2.884483	2.558139	-3.138182
O	4.151887	1.665275	-1.636154
C	1.500515	2.293172	1.084341
C	2.129064	1.402746	0.029395
O	2.338842	3.455273	1.252558
N	1.899524	4.624506	0.646737
O	2.708108	5.504875	0.719550
O	0.807360	4.649484	0.155389
C	1.487064	0.013894	-0.030163
C	-0.029504	-0.016704	-0.026076
O	-0.634213	0.911051	-0.951764
N	-0.836218	0.436574	-2.234343
O	-1.298622	1.258862	-2.967293
O	-0.560995	-0.709944	-2.471762
H	0.491050	2.595950	0.825493
H	1.500493	1.769586	2.039595
H	-0.402639	-1.020321	-0.203641
H	-0.365470	0.316293	0.960062
H	3.189058	1.287789	0.239898
H	1.806613	-0.528809	0.861088
N	0.536582	-0.124532	3.610595
O	-0.389330	0.513593	3.049829
O	0.358176	-0.665551	4.697950
O	1.657021	-0.194735	3.036687

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	1.449620
O1	N2	1.381773
N2	O4	1.200142
N2	O3	1.194832
O5	C10	1.447583
O5	N6	1.394937
N6	O8	1.198500
N6	O7	1.193448
C9	C10	1.516853
C9	O11	1.442764
C9	H22	1.089336
C9	H21	1.085217
C10	C15	1.531216
C10	H25	1.086791
O11	N12	1.388209
N12	O14	1.197860
N12	O13	1.197564
C15	C16	1.516882
C15	H26	1.091314
C16	O17	1.443364
C16	H24	1.093722
C16	H23	1.085360
O17	N18	1.382369
N18	O20	1.202755
N18	O19	1.194651
N27	O30	1.260826
N27	O28	1.256573
N27	O29	1.227547

Total SCF energy

	Value	Units
Total Energy	-1558.48669637	Eh
Nuclear Repulsion	2436.30934590	Eh
Electronic Energy	-3994.79604226	Eh
One Electron Energy	-7005.77272948	Eh
Two Electron Energy	3010.97668721	Eh
Potential Energy	-3111.77549642	Eh
Kinetic Energy	1553.28880005	Eh
Virial Ratio	2.00334638
Dispersion correction	-0.055621882	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.64456	2.18601	0.54145
y	-1.55219	2.19612	0.64392
z	5.28320	-7.68287	-2.39967
μ [Debye]			6.46347

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1304.94680	-1418.18163	-0.16184
yy	-0.31920	.93377	2943.86633
zz	-3072.23722	-0.00160	0.94632
xy	0.32322	2922.08425	-3077.64976
xz	0.98	-0.05	0.15
yz	457.63523	-460.11989	6


1/3 trace	981.55027
Anisotropy	6089.329425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48669637	Eh
Final Single Point Energy	-1558.54290188
Nuclear Repulsion	2436.3093459	Eh
Zero point vibrational energy	0.1800457	Eh
Dispersion correction	-0.055621882	Eh


Total enthalpy	-1558.33777212	Eh
Final Gibbs free energy	-1558.41521332	Eh

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