ETN_NO3_C010_OptFreq

Title:	ETN_NO3_C010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313908
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_C010_OptFreq
O	2.053377	-0.882010	-0.806866
N	1.786422	-0.771378	-2.148765
O	0.946103	0.020008	-2.503678
O	2.430556	-1.515406	-2.823314
O	1.521852	2.314439	-0.865691
N	2.311614	2.445600	-1.994757
O	3.301635	1.772805	-2.083183
O	1.880857	3.250169	-2.765378
C	1.634381	2.080171	1.474942
C	1.997871	1.403082	0.159845
O	2.333929	3.337477	1.557677
N	1.595563	4.469243	1.253187
O	2.273588	5.453841	1.189110
O	0.407546	4.371545	1.116037
C	1.362301	0.016812	0.097314
C	-0.158712	-0.001704	-0.062323
O	-0.796106	0.105372	1.222503
N	-0.883487	-1.097611	1.936264
O	-1.391614	-0.958488	3.003152
O	-0.487837	-2.091747	1.397464
H	0.566747	2.243081	1.583658
H	2.007278	1.469390	2.293034
H	-0.534495	0.867088	-0.596252
H	-0.485986	-0.908342	-0.563518
H	3.077504	1.301499	0.094364
H	1.610956	-0.442848	1.060247
N	3.107999	-0.762788	3.053568
O	1.845763	-0.698730	3.061415
O	3.704392	-1.393631	3.920441
O	3.729333	-0.162795	2.144067

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	1.450175
O1	N2	1.372661
N2	O3	1.207639
N2	O4	1.193106
O5	C10	1.452202
O5	N6	1.384094
N6	O7	1.200256
N6	O8	1.194462
C9	C10	1.523173
C9	O11	1.441191
C9	H22	1.086913
C9	H21	1.085450
C10	C15	1.526304
C10	H25	1.086377
O11	N12	1.385205
N12	O14	1.199891
N12	O13	1.197187
C15	C16	1.529479
C15	H26	1.095608
C16	O17	1.438233
C16	H23	1.086781
C16	H24	1.086415
O17	N18	1.401520
N18	O20	1.197978
N18	O19	1.189873
N27	O28	1.263885
N27	O30	1.254288
N27	O29	1.226832

Total SCF energy

	Value	Units
Total Energy	-1558.47920538	Eh
Nuclear Repulsion	2456.45958734	Eh
Electronic Energy	-4014.93879272	Eh
One Electron Energy	-7046.61491889	Eh
Two Electron Energy	3031.67612617	Eh
Potential Energy	-3111.75918716	Eh
Kinetic Energy	1553.27998178	Eh
Virial Ratio	2.00334725
Dispersion correction	-0.057563377	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.71431	0.56858	-2.14574
y	-0.59407	1.80011	1.20604
z	1.13515	-3.40448	-2.26934
μ [Debye]			8.50975

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1328.91319	-1446.20654	.19584
yy	-0.63511	.74719	2962.14234
zz	-3094.32973	-0.46353	0.61150
xy	0.64126	2659.44771	-2797.78034
xz	0.86	0.47	0.17
yz	326.25847	-319.84362	4


1/3 trace	987.649893
Anisotropy	5679.319383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.47920538	Eh
Final Single Point Energy	-1558.53767077
Nuclear Repulsion	2456.45958734	Eh
Zero point vibrational energy	0.18058387	Eh
Dispersion correction	-0.057563377	Eh


Total enthalpy	-1558.3316909	Eh
Final Gibbs free energy	-1558.40772943	Eh

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