NG_NO3_C05_OptFreq

Title:	NG_NO3_C05_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313876
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_C05_OptFreq
O	1.987449	-0.688531	-1.078724
O	-0.513619	-1.425973	-0.236653
O	1.463846	2.074662	-1.465853
O	3.849615	-0.761158	0.124976
O	3.727911	-1.717409	-1.809562
O	-0.278649	-1.505151	1.967466
O	3.546779	1.610385	-2.090670
O	-0.979509	-3.222709	0.853481
O	2.089356	2.348168	-3.502425
N	3.299208	-1.079514	-0.892331
N	-0.592269	-2.093573	0.973778
N	2.454516	1.991220	-2.418799
C	1.412578	0.111503	-0.010408
C	-0.090913	-0.049249	-0.154790
C	1.798616	1.575997	-0.143940
H	1.747660	-0.243835	0.960009
H	-0.433353	0.354293	-1.106556
H	-0.568061	0.480340	0.671192
H	2.850200	1.739966	0.064407
H	1.175272	2.156587	0.534546
O	-0.139815	2.362026	4.072666
O	1.284679	1.376726	2.781642
O	-0.501721	2.266571	1.943407
N	0.212921	2.002597	2.949949

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	1.453214
O1	N10	1.381420
O2	C14	1.442481
O2	N11	1.384564
O3	C15	1.451961
O3	N12	1.377133
O4	N10	1.199672
O5	N10	1.196666
O6	N11	1.196668
O7	N12	1.202390
O8	N11	1.199739
O9	N12	1.197914
C13	C15	1.520394
C13	C14	1.518938
C13	H16	1.086395
C14	H18	1.091046
C14	H17	1.089022
C15	H20	1.089030
C15	H19	1.084492
O21	N24	1.230490
O22	N24	1.252480
O23	N24	1.262348

Total SCF energy

	Value	Units
Total Energy	-1239.30475443	Eh
Nuclear Repulsion	1638.81740623	Eh
Electronic Energy	-2878.12216066	Eh
One Electron Energy	-4976.60493301	Eh
Two Electron Energy	2098.48277235	Eh
Potential Energy	-2474.47964319	Eh
Kinetic Energy	1235.17488876	Eh
Virial Ratio	2.00334355
Dispersion correction	-0.041389646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.45760	2.14104	0.68344
y	2.91527	-3.96356	-1.04829
z	0.55693	-3.23931	-2.68238
μ [Debye]			7.52354

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1327.07910	-1422.39334	-0.38786
yy	.34671	.85402	1626.86515
zz	-1727.37378	-0.15203	-0.93793
xy	0.31173	2012.15708	-2133.48054
xz	0.90	-0.00	0.41
yz	190.49330	-185.66859	9


1/3 trace	541.846453
Anisotropy	4037.859447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1239.30475443	Eh
Final Single Point Energy	-1239.34633653
Nuclear Repulsion	1638.81740623	Eh
Zero point vibrational energy	0.14419785	Eh
Dispersion correction	-0.041389646	Eh


Total enthalpy	-1239.18222221	Eh
Final Gibbs free energy	-1239.24923886	Eh

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