ETN_neut_C013_OptFreq

Title:	ETN_neut_C013_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313928
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_C013_OptFreq
O	2.063092	-0.608271	-1.182535
N	2.043313	-2.017413	-1.164547
O	1.601188	-2.546441	-0.184256
O	2.493978	-2.487095	-2.155369
O	1.380270	2.126254	0.986001
N	1.099249	3.488818	0.757647
O	0.478846	3.969533	1.647554
O	1.502966	3.973982	-0.258631
C	3.575127	1.410880	0.155037
C	2.067591	1.441775	-0.071277
O	4.258296	2.514384	-0.449215
N	4.399783	3.651769	0.355744
O	4.962200	4.536032	-0.202046
O	3.962864	3.601639	1.473433
C	1.475204	0.023117	-0.034160
C	-0.044945	0.010070	-0.110027
O	-0.509415	0.771672	-1.230139
N	-0.735573	0.033982	-2.408881
O	-1.047528	0.729648	-3.319251
O	-0.607820	-1.156606	-2.358190
H	3.803770	1.350952	1.218232
H	3.997140	0.552395	-0.364547
H	-0.422610	-1.007300	-0.154109
H	-0.460626	0.515231	0.759364
H	1.837372	1.910692	-1.026772
H	1.784741	-0.495820	0.875391

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	1.436325
O1	N2	1.409396
N2	O3	1.198464
N2	O4	1.185508
O5	C10	1.434837
O5	N6	1.409858
N6	O8	1.196325
N6	O7	1.186559
C9	C10	1.524742
C9	O11	1.431629
C9	H21	1.089152
C9	H22	1.088604
C10	C15	1.537820
C10	H25	1.088970
O11	N12	1.400579
N12	O14	1.201099
N12	O13	1.187166
C15	C16	1.522097
C15	H26	1.091967
C16	O17	1.431929
C16	H24	1.088034
C16	H23	1.086101
O17	N18	1.408817
N18	O20	1.198495
N18	O19	1.187451

Total SCF energy

	Value	Units
Total Energy	-1277.91447039	Eh
Nuclear Repulsion	1812.44187470	Eh
Electronic Energy	-3090.35634510	Eh
One Electron Energy	-5352.68064870	Eh
Two Electron Energy	2262.32430360	Eh
Potential Energy	-2551.45405539	Eh
Kinetic Energy	1273.53958500	Eh
Virial Ratio	2.00343522
Dispersion correction	-0.047916492	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20629	-0.18512	0.02117
y	-3.97052	2.83416	-1.13636
z	3.99206	-2.95371	1.03835
μ [Debye]			3.91299

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1767.53567	-1850.90053	.15836
yy	.86730	.47193	2716.94953
zz	-2816.71512	0.03594	0.47258
xy	-0.88056	951.12600	-1041.49673
xz	0.98	-0.15	-0.04
yz	822.09449	-825.10321	6


1/3 trace	905.860157
Anisotropy	3261.03588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.91447039	Eh
Final Single Point Energy	-1277.96572425
Nuclear Repulsion	1812.4418747	Eh
Zero point vibrational energy	0.16439393	Eh
Dispersion correction	-0.047916492	Eh


Total enthalpy	-1277.7786424	Eh
Final Gibbs free energy	-1277.84391427	Eh

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