ETN_neut_C008_OptFreq

Title:	ETN_neut_C008_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313933
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

26
ETN_neut_C008_OptFreq
O	2.062676	-0.702260	-1.109015
N	3.357024	-1.225705	-0.953021
O	3.928700	-1.001592	0.079837
O	3.713671	-1.842904	-1.901750
O	1.800155	2.012514	-1.339469
N	2.811417	2.735434	-2.000946
O	2.460602	3.117505	-3.066548
O	3.858675	2.874958	-1.434003
C	1.592877	2.359785	1.079423
C	2.141141	1.490182	-0.049327
O	2.565790	3.280998	1.586730
N	2.625726	4.515469	0.920719
O	3.453473	5.235355	1.375229
O	1.860798	4.693582	0.014352
C	1.583628	0.062604	0.007392
C	0.056438	-0.057872	0.023453
O	-0.644926	1.024328	-0.586325
N	-0.807316	0.927306	-1.989059
O	-1.319126	1.894710	-2.446527
O	-0.438503	-0.082295	-2.511101
H	0.688462	2.877718	0.767513
H	1.377580	1.743145	1.953382
H	-0.243004	-1.012066	-0.406601
H	-0.290539	-0.008453	1.055582
H	3.224301	1.435659	0.040710
H	1.956612	-0.398431	0.923162

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.435573
O1	N2	1.404872
N2	O3	1.201597
N2	O4	1.186684
O5	C10	1.433028
O5	N6	1.408125
N6	O8	1.199017
N6	O7	1.185140
C9	C10	1.526722
C9	O11	1.432674
C9	H22	1.091055
C9	H21	1.087892
C10	C15	1.533629
C10	H25	1.088262
O11	N12	1.403952
N12	O14	1.199308
N12	O13	1.187426
C15	C16	1.532019
C15	H26	1.091011
C16	O17	1.426498
C16	H24	1.090012
C16	H23	1.088622
O17	N18	1.415432
N18	O20	1.194925
N18	O19	1.186211

Total SCF energy

	Value	Units
Total Energy	-1277.90785529	Eh
Nuclear Repulsion	1846.21573793	Eh
Electronic Energy	-3124.12359322	Eh
One Electron Energy	-5420.57745103	Eh
Two Electron Energy	2296.45385780	Eh
Potential Energy	-2551.41868243	Eh
Kinetic Energy	1273.51082714	Eh
Virial Ratio	2.00345268
Dispersion correction	-0.048373939	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.03983	2.96445	-1.07538
y	-4.49906	3.11136	-1.38770
z	8.13269	-6.10099	2.03169
μ [Debye]			6.82507

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1441.74268	-1530.47486	-0.57694
yy	-0.45433	-0.67877	2255.95906
zz	-2346.75443	-0.59953	0.79994
xy	-0.02585	1024.60301	-1110.10016
xz	-0.55	-0.39	0.73
yz	187.45397	-184.73337	4


1/3 trace	752.060687
Anisotropy	2964.096208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.90785529	Eh
Final Single Point Energy	-1277.9590157
Nuclear Repulsion	1846.21573793	Eh
Zero point vibrational energy	0.16416583	Eh
Dispersion correction	-0.048373939	Eh


Total enthalpy	-1277.77264336	Eh
Final Gibbs free energy	-1277.83793823	Eh

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