TMETN_NO3_C005_OptFreq

Title:	TMETN_NO3_C005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313846
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C5H9N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
TMETN_NO3_C005_OptFreq
C	2.083678	1.507182	-0.000981
C	1.547891	0.071750	-0.064860
C	1.974509	-0.653710	-1.337368
C	1.952768	-0.641067	1.231192
C	0.010672	0.084142	-0.059943
O	1.499977	2.328327	-1.051268
O	3.417151	-0.666700	-1.405445
O	3.387579	-0.743891	1.421851
N	2.266408	2.571956	-2.165050
N	3.926139	-1.173636	-2.577023
N	3.975026	-1.919431	1.024741
O	1.682166	3.202782	-3.001782
O	3.396032	2.161831	-2.201109
O	5.120749	-1.184273	-2.610505
O	3.146063	-1.542830	-3.417213
O	5.159314	-1.932399	1.190685
O	3.279180	-2.797760	0.579016
H	3.166920	1.548371	-0.068352
H	1.737768	1.972623	0.922721
H	1.613435	-1.682271	-1.335614
H	1.583413	-0.142521	-2.217450
H	1.511206	-1.632526	1.283404
H	1.617223	-0.045442	2.080369
H	-0.352590	0.499274	0.881658
H	-0.371994	0.673545	-0.893605
H	-0.376341	-0.934429	-0.148179
N	0.058808	1.597723	3.545891
O	-0.452744	2.251768	4.455808
O	-0.443729	0.510084	3.176698
O	1.099996	2.012204	2.972083

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.533497
C1	O6	1.455366
C1	H19	1.090649
C1	H18	1.086116
C2	C5	1.537277
C2	C4	1.533553
C2	C3	1.525638
C3	O7	1.444306
C3	H21	1.090328
C3	H20	1.090099
C4	O8	1.451071
C4	H23	1.090166
C4	H22	1.086597
C5	H26	1.093184
C5	H24	1.091287
C5	H25	1.090331
O6	N9	1.373784
O7	N10	1.374281
O8	N11	1.372838
N9	O13	1.202312
N9	O12	1.199750
N10	O15	1.204468
N10	O14	1.195126
N11	O17	1.205958
N11	O16	1.195928
N27	O30	1.259017
N27	O29	1.253717
N27	O28	1.231832

Total SCF energy

	Value	Units
Total Energy	-1317.99732141	Eh
Nuclear Repulsion	1937.21102783	Eh
Electronic Energy	-3255.20834923	Eh
One Electron Energy	-5677.73922309	Eh
Two Electron Energy	2422.53087386	Eh
Potential Energy	-2631.45637701	Eh
Kinetic Energy	1313.45905560	Eh
Virial Ratio	2.00345520
Dispersion correction	-0.055020800	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-9.86044	10.97113	1.11069
y	-1.80797	0.20231	-1.60566
z	0.55445	-3.83868	-3.28423
μ [Debye]			9.71151

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1593.82272	-1711.77913	-0.54322
yy	.32084	.77587	1753.70335
zz	-1862.84390	-0.38909	0.72268
xy	-0.57126	2976.52280	-3118.42219
xz	0.74	0.61	0.26
yz	-951.48782	967.42308	3


1/3 trace	584.627603
Anisotropy	5678.807973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1317.99732141	Eh
Final Single Point Energy	-1318.05308453
Nuclear Repulsion	1937.21102783	Eh
Zero point vibrational energy	0.20130684	Eh
Dispersion correction	-0.055020800	Eh


Total enthalpy	-1317.82848897	Eh
Final Gibbs free energy	-1317.90104858	Eh

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