ETN_neut_C016_OptFreq

Title:	ETN_neut_C016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313925
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_C016_OptFreq
O	2.146536	-0.690922	-1.139169
N	2.220450	-2.092403	-1.007926
O	1.873168	-2.564697	0.036893
O	2.635748	-2.614444	-1.988032
O	3.589237	1.243461	0.329184
N	4.111248	2.223701	1.194561
O	5.270889	2.069937	1.394871
O	3.359416	3.054107	1.621880
C	2.132588	2.105314	-1.383077
C	2.204312	1.403597	-0.032303
O	2.728921	3.407034	-1.317009
N	1.917466	4.382882	-0.725841
O	2.441236	5.447328	-0.674330
O	0.825171	4.043986	-0.355931
C	1.605721	-0.000285	-0.002443
C	0.081036	-0.037889	-0.005610
O	-0.473424	0.491524	-1.214170
N	-0.715666	-0.453880	-2.231790
O	-1.057812	0.061973	-3.245662
O	-0.570491	-1.612345	-1.966443
H	2.752058	1.584666	-2.110664
H	1.109382	2.168512	-1.743076
H	-0.272643	-1.052531	0.157929
H	-0.307723	0.610274	0.780324
H	1.703762	1.995368	0.731128
H	1.948847	-0.482131	0.913544

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	1.435829
O1	N2	1.409552
N2	O3	1.198046
N2	O4	1.185583
O5	C10	1.440255
O5	N6	1.407922
N6	O8	1.198927
N6	O7	1.186817
C9	C10	1.523857
C9	O11	1.433336
C9	H21	1.088210
C9	H22	1.086528
C10	C15	1.526462
C10	H25	1.087920
O11	N12	1.400078
N12	O14	1.201995
N12	O13	1.187448
C15	C16	1.525152
C15	H26	1.090387
C16	O17	1.431196
C16	H24	1.090386
C16	H23	1.086891
O17	N18	1.409972
N18	O20	1.197299
N18	O19	1.187899

Total SCF energy

	Value	Units
Total Energy	-1277.91711037	Eh
Nuclear Repulsion	1810.75141717	Eh
Electronic Energy	-3088.66852754	Eh
One Electron Energy	-5349.19112043	Eh
Two Electron Energy	2260.52259289	Eh
Potential Energy	-2551.45850996	Eh
Kinetic Energy	1273.54139959	Eh
Virial Ratio	2.00343586
Dispersion correction	-0.048050234	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71122	2.86579	-0.84543
y	-1.07262	0.56971	-0.50291
z	2.39911	-1.70147	0.69765
μ [Debye]			3.06535

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1536.51396	-1625.18779	.22895
yy	.89071	.39270	2918.24892
zz	-3019.30230	0.81925	-0.39420
xy	0.41647	857.48866	-942.47185
xz	-0.52	-0.22	0.81
yz	656.12560	-657.24699	5


1/3 trace	972.694557
Anisotropy	3343.874374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91711037	Eh
Final Single Point Energy	-1277.96806944
Nuclear Repulsion	1810.75141717	Eh
Zero point vibrational energy	0.16458554	Eh
Dispersion correction	-0.048050234	Eh


Total enthalpy	-1277.78122755	Eh
Final Gibbs free energy	-1277.84633894	Eh

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