TMETN_NO3_C001_OptFreq

Title:	TMETN_NO3_C001_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313850
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_C001_OptFreq
C	2.051612	1.375350	0.102565
C	1.487517	-0.046818	0.035869
C	2.077496	-0.718177	-1.210545
C	2.045003	-0.796048	1.253748
C	-0.043300	-0.041450	0.019054
O	1.502160	2.084020	-1.040135
O	1.650297	-2.103034	-1.308639
O	1.508245	-0.253313	2.489571
N	1.849121	3.409169	-1.107320
N	0.592621	-2.367728	-2.148611
N	0.454465	-0.930115	3.056815
O	1.432038	3.958475	-2.089539
O	2.495624	3.872526	-0.207674
O	0.244732	-3.514390	-2.110059
O	0.143455	-1.478937	-2.821724
O	-0.003680	-0.363435	4.009423
O	0.110197	-1.981486	2.585468
H	3.139694	1.364181	0.034919
H	1.728231	1.871198	1.017088
H	1.796424	-0.187872	-2.115046
H	3.165382	-0.763019	-1.142910
H	3.122583	-0.633441	1.336505
H	1.817035	-1.856174	1.198843
H	-0.431035	0.503865	0.882435
H	-0.417510	0.444180	-0.880782
H	-0.439143	-1.056997	0.060149
N	5.666051	0.231103	0.070008
O	6.894792	0.191430	0.022256
O	4.990918	0.388537	-0.980045
O	5.064781	0.117174	1.166483

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	1.531409
C1	O6	1.452541
C1	H18	1.090240
C1	H19	1.089400
C2	C4	1.534720
C2	C3	1.533736
C2	C5	1.530919
C3	O7	1.452567
C3	H21	1.090908
C3	H20	1.085517
C4	O8	1.452559
C4	H22	1.092917
C4	H23	1.085749
C5	H24	1.092307
C5	H26	1.090741
C5	H25	1.088841
O6	N9	1.371465
O7	N10	1.376334
O8	N11	1.374874
N9	O13	1.200845
N9	O12	1.200187
N10	O15	1.201990
N10	O14	1.198894
N11	O17	1.202526
N11	O16	1.199369
N27	O29	1.258253
N27	O30	1.255692
N27	O28	1.230308

Total SCF energy

	Value	Units
Total Energy	-1318.00140332	Eh
Nuclear Repulsion	1892.43946384	Eh
Electronic Energy	-3210.44086716	Eh
One Electron Energy	-5588.11461929	Eh
Two Electron Energy	2377.67375213	Eh
Potential Energy	-2631.46204604	Eh
Kinetic Energy	1313.46064272	Eh
Virial Ratio	2.00345710
Dispersion correction	-0.054112925	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40340	0.88350	-3.51990
y	-0.72702	0.35366	-0.37336
z	0.45904	-0.46987	-0.01083
μ [Debye]			8.99712

Quadrupole moment

	NUC	ELEC	TOTAL
xx	2264.19001	-2402.40672	-0.96007
yy	-0.27976	.00112	2223.51711
zz	-2335.24091	0.16110	-0.54957
xy	0.81977	1940.53147	-2051.48258
xz	-0.22	0.78	0.57
yz	567.79746	-576.23081	8


1/3 trace	740.669157
Anisotropy	4192.054514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1318.00140332	Eh
Final Single Point Energy	-1318.05577256
Nuclear Repulsion	1892.43946384	Eh
Zero point vibrational energy	0.20147182	Eh
Dispersion correction	-0.054112925	Eh


Total enthalpy	-1317.83219377	Eh
Final Gibbs free energy	-1317.90292056	Eh

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