ETN_neut_C006_OptFreq

Title:	ETN_neut_C006_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313935
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_C006_OptFreq
O	2.158487	-0.640219	-1.233976
N	2.137312	-2.038172	-1.244371
O	1.693820	-2.591512	-0.272709
O	2.584130	-2.496238	-2.243139
O	1.824078	1.974543	-1.324010
N	2.842683	2.725325	-1.939257
O	2.516079	3.131695	-3.003542
O	3.871378	2.867040	-1.338818
C	1.630804	2.200490	1.109794
C	2.161863	1.380080	-0.063403
O	2.606500	3.110253	1.628531
N	2.629281	4.378588	1.022776
O	3.469437	5.081535	1.480092
O	1.826175	4.594269	0.159284
C	1.582589	-0.038029	-0.065215
C	0.056788	-0.129319	-0.008621
O	-0.627524	0.900862	-0.722527
N	-0.814693	0.649731	-2.097656
O	-1.314050	1.567953	-2.658450
O	-0.477575	-0.422461	-2.511173
H	0.715624	2.721823	0.835114
H	1.438869	1.548599	1.963201
H	-0.285393	-1.112153	-0.320481
H	-0.264303	0.033295	1.020967
H	3.245295	1.302398	0.011406
H	1.968260	-0.551124	0.818183

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	1.435372
O1	N2	1.398152
N2	O3	1.202912
N2	O4	1.186174
O5	C10	1.434090
O5	N6	1.407039
N6	O8	1.199510
N6	O7	1.185120
C9	C10	1.526921
C9	O11	1.431342
C9	H22	1.090919
C9	H21	1.088481
C10	C15	1.531860
C10	H25	1.088786
O11	N12	1.405750
N12	O14	1.198798
N12	O13	1.187070
C15	C16	1.529577
C15	H26	1.091971
C16	O17	1.428012
C16	H24	1.090685
C16	H23	1.086419
O17	N18	1.410347
N18	O20	1.197598
N18	O19	1.186161

Total SCF energy

	Value	Units
Total Energy	-1277.90931610	Eh
Nuclear Repulsion	1829.63508549	Eh
Electronic Energy	-3107.54440159	Eh
One Electron Energy	-5387.31893898	Eh
Two Electron Energy	2279.77453739	Eh
Potential Energy	-2551.40783482	Eh
Kinetic Energy	1273.49851872	Eh
Virial Ratio	2.00346353
Dispersion correction	-0.048340444	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70932	2.11871	-0.59061
y	-3.70037	2.67506	-1.02531
z	8.41703	-6.30864	2.10839
μ [Debye]			6.14537

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1161.53570	-1247.52404	.24914
yy	.89661	.36610	2757.17129
zz	-2854.44127	-0.72759	0.42277
xy	-0.54026	1091.18990	-1176.53296
xz	0.63	0.13	-0.75
yz	571.32007	-572.99035	9


1/3 trace	919.281067
Anisotropy	3428.275834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.9093161	Eh
Final Single Point Energy	-1277.95997627
Nuclear Repulsion	1829.63508549	Eh
Zero point vibrational energy	0.16429505	Eh
Dispersion correction	-0.048340444	Eh


Total enthalpy	-1277.77396475	Eh
Final Gibbs free energy	-1277.83901045	Eh

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