ETN_neut_C014_OptFreq

Title:	ETN_neut_C014_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313927
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_C014_OptFreq
O	1.842312	-0.728842	-1.225283
N	2.248409	-2.073763	-1.106085
O	2.581121	-2.529934	-2.149921
O	2.199756	-2.576921	-0.021758
O	3.198373	1.539472	0.969066
N	4.348504	0.743712	0.840765
O	4.333959	-0.110917	-0.002255
O	5.191370	1.031639	1.622231
C	2.573599	1.822899	-1.408601
C	2.168614	1.344741	-0.019027
O	2.753268	3.244428	-1.401063
N	4.071605	3.684835	-1.191796
O	4.149484	4.869778	-1.159064
O	4.929277	2.854156	-1.086466
C	1.538461	-0.057775	0.004155
C	0.022219	0.041224	0.128020
O	-0.599061	-1.243845	0.084124
N	-0.525403	-1.962469	1.291040
O	-1.006311	-3.043707	1.207157
O	-0.012544	-1.413742	2.227034
H	3.454885	1.317371	-1.788261
H	1.748627	1.661182	-2.101815
H	-0.252187	0.571196	1.039560
H	-0.403272	0.551142	-0.737631
H	1.428742	2.054366	0.358590
H	1.939254	-0.624430	0.839078

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	1.433239
O1	N2	1.409942
N2	O4	1.196370
N2	O3	1.186753
O5	C10	1.440365
O5	N6	1.404456
N6	O7	1.200535
N6	O8	1.184911
C9	C10	1.524324
C9	O11	1.432858
C9	H22	1.089622
C9	H21	1.084604
C10	C15	1.537752
C10	H25	1.092508
O11	N12	1.405619
N12	O14	1.198634
N12	O13	1.187951
C15	C16	1.524511
C15	H26	1.085739
C16	O17	1.428047
C16	H24	1.091059
C16	H23	1.089529
O17	N18	1.406589
N18	O20	1.200088
N18	O19	1.186332

Total SCF energy

	Value	Units
Total Energy	-1277.91032264	Eh
Nuclear Repulsion	1821.94178560	Eh
Electronic Energy	-3099.85210825	Eh
One Electron Energy	-5371.67508932	Eh
Two Electron Energy	2271.82298108	Eh
Potential Energy	-2551.41489640	Eh
Kinetic Energy	1273.50457375	Eh
Virial Ratio	2.00345955
Dispersion correction	-0.048606602	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.56039	4.09853	-1.46186
y	3.69139	-2.74090	0.95049
z	-1.57692	1.17670	-0.40021
μ [Debye]			4.54735

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1961.98282	-2050.15357	-0.48105
yy	-0.87668	.00561	2723.50580
zz	-2823.68344	-0.02441	0.01979
xy	0.99951	784.74263	-870.59465
xz	-0.87	0.48	-0.03
yz	1447.74726	-1457.17314	6


1/3 trace	907.681513
Anisotropy	3113.302662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91032264	Eh
Final Single Point Energy	-1277.96230118
Nuclear Repulsion	1821.9417856	Eh
Zero point vibrational energy	0.16465165	Eh
Dispersion correction	-0.048606602	Eh


Total enthalpy	-1277.77536686	Eh
Final Gibbs free energy	-1277.83987003	Eh

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