ETN_neut_C012_OptFreq

Title:	ETN_neut_C012_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313929
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_C012_OptFreq
O	2.147325	-0.513659	-1.485610
N	2.205857	-1.913482	-1.548773
O	2.021167	-2.520423	-0.528841
O	2.453659	-2.309910	-2.638541
O	1.734805	2.149506	-1.294460
N	2.523463	3.177302	-1.844304
O	1.967253	3.754638	-2.717001
O	3.619998	3.339497	-1.383887
C	2.223334	2.184298	1.100513
C	2.353581	1.432782	-0.219516
O	0.863436	2.438969	1.462325
N	0.337080	3.672100	1.015218
O	-0.816424	3.780058	1.270757
O	1.086172	4.433693	0.475751
C	1.760656	0.021696	-0.207726
C	0.265768	-0.131240	0.054351
O	-0.552348	0.658742	-0.808851
N	-0.942511	0.031701	-2.002741
O	-1.559176	0.757063	-2.712229
O	-0.638784	-1.119128	-2.157347
H	2.613589	1.574294	1.916633
H	2.783036	3.115045	1.055962
H	-0.014884	-1.179159	-0.008217
H	0.033639	0.240881	1.049914
H	3.418591	1.325426	-0.430075
H	2.277951	-0.529819	0.581220

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	1.438439
O1	N2	1.402469
N2	O3	1.201145
N2	O4	1.185814
O5	C10	1.432509
O5	N6	1.407364
N6	O8	1.200283
N6	O7	1.185026
C9	C10	1.524538
C9	O11	1.430066
C9	H21	1.091080
C9	H22	1.086987
C10	C15	1.530641
C10	H25	1.090920
O11	N12	1.413353
N12	O14	1.196740
N12	O13	1.186392
C15	C16	1.525373
C15	H26	1.092794
C16	O17	1.427762
C16	H24	1.087890
C16	H23	1.086653
O17	N18	1.403845
N18	O20	1.200234
N18	O19	1.187350

Total SCF energy

	Value	Units
Total Energy	-1277.91148263	Eh
Nuclear Repulsion	1857.16141902	Eh
Electronic Energy	-3135.07290166	Eh
One Electron Energy	-5442.62920988	Eh
Two Electron Energy	2307.55630823	Eh
Potential Energy	-2551.43842729	Eh
Kinetic Energy	1273.52694466	Eh
Virial Ratio	2.00344283
Dispersion correction	-0.048474823	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96429	-2.78803	1.17625
y	-2.31453	1.78885	-0.52568
z	8.49673	-6.29687	2.19985
μ [Debye]			6.47998

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1129.53854	-1214.54208	.22909
yy	-0.94664	-0.22667	2538.34607
zz	-2634.78229	-0.77517	-0.31827
xy	0.54573	1034.56215	-1118.05262
xz	0.58	-0.05	0.80
yz	28.48649	-26.13102	8


1/3 trace	846.08563
Anisotropy	3192.764675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91148263	Eh
Final Single Point Energy	-1277.9634074
Nuclear Repulsion	1857.16141902	Eh
Zero point vibrational energy	0.16458535	Eh
Dispersion correction	-0.048474823	Eh


Total enthalpy	-1277.77623458	Eh
Final Gibbs free energy	-1277.84083415	Eh

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