ETN_neut_C005_OptFreq

Title:	ETN_neut_C005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313936
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_C005_OptFreq
O	2.200039	-0.477747	-1.009003
N	3.577212	-0.749820	-1.042942
O	4.257711	-0.264035	-0.180587
O	3.879831	-1.454523	-1.947621
O	1.371163	2.306907	-1.485228
N	2.005083	2.170942	-2.746461
O	1.290438	2.497728	-3.634177
O	3.133201	1.774450	-2.763182
C	1.817976	2.882336	0.745523
C	2.132089	1.867718	-0.354816
O	2.417915	2.495713	1.987043
N	3.789076	2.798310	2.098256
O	4.254104	2.418780	3.123570
O	4.300719	3.382423	1.185805
C	1.787935	0.427802	0.029597
C	0.326180	0.091104	0.287078
O	-0.500055	0.208842	-0.875810
N	-1.277965	1.369690	-0.962420
O	-1.874821	1.438959	-1.984687
O	-1.269680	2.126294	-0.027941
H	2.153439	3.871271	0.440989
H	0.753939	2.914447	0.968733
H	0.257484	-0.961749	0.558456
H	-0.068618	0.695420	1.100475
H	3.190945	1.919334	-0.594204
H	2.326903	0.193193	0.949032

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	1.438242
O1	N2	1.404201
N2	O3	1.201134
N2	O4	1.186014
O5	C10	1.431687
O5	N6	1.418115
N6	O8	1.195883
N6	O7	1.185557
C9	C10	1.529334
C9	O11	1.432053
C9	H21	1.087782
C9	H22	1.087671
C10	C15	1.529566
C10	H25	1.086806
O11	N12	1.408551
N12	O14	1.198137
N12	O13	1.188092
C15	C16	1.521969
C15	H26	1.091278
C16	O17	1.431375
C16	H23	1.089433
C16	H24	1.087510
O17	N18	1.400076
N18	O20	1.202401
N18	O19	1.185776

Total SCF energy

	Value	Units
Total Energy	-1277.91695753	Eh
Nuclear Repulsion	1850.03796484	Eh
Electronic Energy	-3127.95492237	Eh
One Electron Energy	-5428.17186269	Eh
Two Electron Energy	2300.21694031	Eh
Potential Energy	-2551.50044809	Eh
Kinetic Energy	1273.58349055	Eh
Virial Ratio	2.00340258
Dispersion correction	-0.048781865	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52835	1.87994	-0.64841
y	0.39440	-0.42930	-0.03490
z	5.92076	-4.55602	1.36475
μ [Debye]			3.84155

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2026.40642	-2121.43275	.77045
yy	-0.04591	.63584	1051.80439
zz	-1132.80363	0.53264	-0.50169
xy	-0.68162	1622.99779	-1715.76255
xz	-0.35	-0.86	0.36
yz	-35.29412	39.22482	0


1/3 trace	350.69105
Anisotropy	3152.385572

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91695753	Eh
Final Single Point Energy	-1277.9657862
Nuclear Repulsion	1850.03796484	Eh
Zero point vibrational energy	0.16468756	Eh
Dispersion correction	-0.048781865	Eh


Total enthalpy	-1277.78181221	Eh
Final Gibbs free energy	-1277.84684093	Eh

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