NG_NO3_C04_OptFreq

Title:	NG_NO3_C04_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313877
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C3H5N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

24
NG_NO3_C04_OptFreq
O	2.145502	-0.580783	-0.999801
O	-0.654778	-1.059336	0.492741
O	1.603058	2.039989	-1.592483
O	2.119428	-2.291338	0.409124
O	3.087368	-2.437957	-1.517161
O	-0.359827	-2.141905	-1.421483
O	3.762903	1.779824	-2.071899
O	-1.281599	-3.101476	0.280190
O	2.309561	2.179723	-3.616687
N	2.469149	-1.873986	-0.662544
N	-0.765187	-2.183588	-0.287191
N	2.654869	1.980747	-2.487114
C	1.428690	0.200062	-0.001591
C	-0.081049	0.105618	-0.141355
C	1.888073	1.631374	-0.230330
H	1.726081	-0.094525	1.001151
H	-0.396192	0.158278	-1.181067
H	-0.502964	0.930503	0.437238
H	2.947439	1.744953	-0.026358
H	1.292049	2.293988	0.395566
O	-0.426467	2.763950	1.635610
O	0.971396	1.470527	2.662800
O	-0.213589	2.887664	3.783528
N	0.107037	2.378382	2.711123

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	C13	1.456009
O1	N10	1.375087
O2	C14	1.445116
O2	N11	1.372744
O3	C15	1.450400
O3	N12	1.382093
O4	N10	1.202065
O5	N10	1.196089
O6	N11	1.205269
O7	N12	1.200214
O8	N11	1.196295
O9	N12	1.197816
C13	C15	1.520529
C13	C14	1.519133
C13	H16	1.086607
C14	H18	1.092345
C14	H17	1.087699
C15	H20	1.089058
C15	H19	1.084786
O21	N24	1.260959
O22	N24	1.254453
O23	N24	1.229724

Total SCF energy

	Value	Units
Total Energy	-1239.30135160	Eh
Nuclear Repulsion	1611.12886857	Eh
Electronic Energy	-2850.43022017	Eh
One Electron Energy	-4920.77720562	Eh
Two Electron Energy	2070.34698545	Eh
Potential Energy	-2474.47301880	Eh
Kinetic Energy	1235.17166719	Eh
Virial Ratio	2.00334341
Dispersion correction	-0.041153415	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36651	1.31582	0.94931
y	3.78677	-4.97834	-1.19157
z	1.32126	-3.73401	-2.41275
μ [Debye]			7.25299

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1147.84060	-1238.87075	-0.32641
yy	.52550	.78569	2145.17599
zz	-2255.18644	0.24179	0.84998
xy	-0.46805	1773.39017	-1892.76397
xz	0.91	-0.03	0.40
yz	226.38483	-220.93158	3


1/3 trace	715.233187
Anisotropy	3917.697258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1239.3013516	Eh
Final Single Point Energy	-1239.34557511
Nuclear Repulsion	1611.12886857	Eh
Zero point vibrational energy	0.14418685	Eh
Dispersion correction	-0.041153415	Eh


Total enthalpy	-1239.17843995	Eh
Final Gibbs free energy	-1239.24393547	Eh

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