ETN_NO3_C015_OptFreq

Title:	ETN_NO3_C015_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313903
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_C015_OptFreq
O	2.118698	-0.345951	-1.462417
N	2.271376	-1.714341	-1.643860
O	2.045637	-2.436711	-0.715033
O	2.634181	-1.992776	-2.747322
O	1.612912	2.357493	-0.889486
N	2.450351	3.267764	-1.513762
O	1.860025	4.012132	-2.235619
O	3.630278	3.219650	-1.287901
C	2.073686	1.965896	1.455156
C	2.244811	1.442408	0.037952
O	2.652317	3.283554	1.577173
N	4.027755	3.309135	1.718327
O	4.467177	4.416674	1.812690
O	4.617530	2.262034	1.736943
C	1.633429	0.059834	-0.157054
C	0.120154	-0.065680	-0.055900
O	-0.574226	0.617456	-1.122348
N	-0.850314	-0.132414	-2.244764
O	-1.407956	0.494203	-3.097563
O	-0.538637	-1.295015	-2.258715
H	1.028596	2.117514	1.717527
H	2.505038	1.278315	2.176822
H	-0.164712	-1.113140	-0.038024
H	-0.230782	0.408465	0.862088
H	3.299503	1.374463	-0.213440
H	2.046042	-0.584946	0.617351
N	0.153614	-0.053615	3.417092
O	-0.515953	0.876067	2.898368
O	-0.093993	-0.446261	4.553750
O	1.085369	-0.573647	2.747814

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	1.450559
O1	N2	1.388785
N2	O3	1.198122
N2	O4	1.194480
O5	C10	1.448039
O5	N6	1.385503
N6	O8	1.202313
N6	O7	1.193166
C9	C10	1.520457
C9	O11	1.444273
C9	H21	1.088136
C9	H22	1.086110
C10	C15	1.524246
C10	H25	1.086365
O11	N12	1.382899
N12	O14	1.201916
N12	O13	1.195257
C15	C16	1.521837
C15	H26	1.088896
C16	O17	1.444351
C16	H24	1.091179
C16	H23	1.085652
O17	N18	1.377805
N18	O20	1.203735
N18	O19	1.196194
N27	O30	1.259577
N27	O28	1.257658
N27	O29	1.227791

Total SCF energy

	Value	Units
Total Energy	-1558.48840040	Eh
Nuclear Repulsion	2437.88599798	Eh
Electronic Energy	-3996.37439838	Eh
One Electron Energy	-7009.03378288	Eh
Two Electron Energy	3012.65938450	Eh
Potential Energy	-3111.77621749	Eh
Kinetic Energy	1553.28781709	Eh
Virial Ratio	2.00334811
Dispersion correction	-0.056222469	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.87817	2.11857	1.24040
y	-2.00114	2.51394	0.51280
z	4.65218	-6.84609	-2.19390
μ [Debye]			6.53730

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1909.13036	-2029.66837	-0.25848
yy	-0.26845	.92797	2520.08580
zz	-2646.80217	0.46561	0.80705
xy	0.36316	2952.48105	-3102.02601
xz	0.84	-0.52	0.08
yz	1078.24110	-1086.04730	6


1/3 trace	840.211457
Anisotropy	5934.41278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.4884004	Eh
Final Single Point Energy	-1558.54576321
Nuclear Repulsion	2437.88599798	Eh
Zero point vibrational energy	0.18063404	Eh
Dispersion correction	-0.056222469	Eh


Total enthalpy	-1558.34097644	Eh
Final Gibbs free energy	-1558.415192	Eh

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