ETN_NO3_C000_OptFreq

Title:	ETN_NO3_C000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313918
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_C000_OptFreq
O	2.030854	-0.643923	-1.218358
N	1.906304	-2.018221	-1.255044
O	1.297635	-2.558057	-0.372544
O	2.444186	-2.507231	-2.204689
O	1.983997	1.970891	-1.310049
N	3.084594	2.630992	-1.818864
O	2.900322	3.055460	-2.918942
O	4.070405	2.715512	-1.135166
C	1.605338	2.220068	1.111556
C	2.150577	1.348655	-0.008438
O	2.609456	3.101032	1.656876
N	2.736838	4.330674	1.045590
O	3.585919	5.011392	1.539621
O	2.007249	4.593854	0.125260
C	1.429779	0.002375	-0.068618
C	-0.086998	0.057181	-0.108630
O	-0.635609	1.063471	-0.986440
N	-0.790172	0.686065	-2.308518
O	-1.193709	1.572251	-3.000631
O	-0.538076	-0.449314	-2.610513
H	0.742199	2.793500	0.780162
H	1.339025	1.582127	1.956471
H	-0.509654	-0.915004	-0.340342
H	-0.425111	0.358106	0.881661
H	3.207403	1.156111	0.159019
H	1.708931	-0.524324	0.848433
N	1.425950	-0.544503	3.455949
O	0.383842	-0.009733	2.984828
O	1.402999	-1.091940	4.553298
O	2.481814	-0.499550	2.777550

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	1.449446
O1	N2	1.380418
N2	O3	1.200295
N2	O4	1.195940
O5	C10	1.452280
O5	N6	1.380558
N6	O8	1.202668
N6	O7	1.193441
C9	C10	1.520208
C9	O11	1.442818
C9	H22	1.091683
C9	H21	1.087959
C10	C15	1.528280
C10	H25	1.087197
O11	N12	1.379100
N12	O14	1.203566
N12	O13	1.195149
C15	C16	1.518294
C15	H26	1.093764
C16	O17	1.443656
C16	H24	1.088831
C16	H23	1.085114
O17	N18	1.383552
N18	O20	1.201598
N18	O19	1.194650
N27	O28	1.262507
N27	O30	1.255824
N27	O29	1.226535

Total SCF energy

	Value	Units
Total Energy	-1558.48610816	Eh
Nuclear Repulsion	2442.73519526	Eh
Electronic Energy	-4001.22130342	Eh
One Electron Energy	-7018.79506192	Eh
Two Electron Energy	3017.57375850	Eh
Potential Energy	-3111.77276634	Eh
Kinetic Energy	1553.28665819	Eh
Virial Ratio	2.00334739
Dispersion correction	-0.056583995	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.29125	2.67478	-0.61647
y	-1.45407	2.46877	1.01470
z	4.48175	-6.80958	-2.32783
μ [Debye]			6.64205

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1307.64917	-1418.65952	.01152
yy	-0.43743	.89918	3008.80266
zz	-3139.87000	0.34638	0.84531
xy	0.40679	2834.41672	-2987.19479
xz	0.93	-0.30	-0.16
yz	724.71848	-729.56733	8


1/3 trace	1003.21983
Anisotropy	5985.023503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48610816	Eh
Final Single Point Energy	-1558.54325299
Nuclear Repulsion	2442.73519526	Eh
Zero point vibrational energy	0.18037202	Eh
Dispersion correction	-0.056583995	Eh


Total enthalpy	-1558.33787166	Eh
Final Gibbs free energy	-1558.41456807	Eh

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