Tetryl_NO3_C3_OptFreq

Title:	Tetryl_NO3_C3_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313858
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H5N6O11
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

29
Tetryl_NO3_C3_OptFreq
O	0.233861	0.186355	-0.960850
O	6.848415	-0.253322	0.550902
O	0.913292	1.866657	0.190596
O	5.979582	1.426367	1.576893
O	3.435279	2.149782	-1.662697
O	3.379451	3.976292	-0.494477
O	2.066185	-4.070995	0.137026
O	4.175691	-4.239972	0.525612
N	3.583489	2.050461	0.531843
N	1.049342	0.751358	-0.261770
N	5.903384	0.388481	0.965781
N	3.448028	2.771287	-0.609773
N	3.165526	-3.597075	0.341354
C	3.470827	0.643560	0.420494
C	2.275394	-0.001656	0.070428
C	4.567255	-0.172468	0.673636
C	3.280481	-2.127410	0.347776
C	2.166565	-1.371986	0.034835
C	4.488436	-1.555514	0.663225
C	3.393042	2.729763	1.811709
H	1.229710	-1.841688	-0.219879
H	5.351510	-2.154080	0.902882
H	3.418184	1.973197	2.594325
H	2.427647	3.234191	1.810336
H	4.200041	3.441662	1.965522
O	4.654962	-1.278608	3.433807
O	4.029091	0.560451	4.383386
O	2.680901	-0.479516	3.054922
N	3.788032	-0.400558	3.637796

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	N10	1.213652
O2	N11	1.215368
O3	N10	1.211213
O4	N11	1.206844
O5	N12	1.222735
O6	N12	1.212449
O7	N13	1.214455
O8	N13	1.211487
N9	C20	1.461430
N9	C14	1.415790
N9	N12	1.356918
N10	C15	1.476682
N11	C16	1.478260
N13	C17	1.474168
C14	C15	1.402822
C14	C16	1.390013
C15	C18	1.375105
C16	C19	1.385329
C17	C18	1.381813
C17	C19	1.373218
C18	H21	1.078516
C19	H22	1.077318
C20	H24	1.089237
C20	H23	1.088812
C20	H25	1.087063
O26	N29	1.250660
O27	N29	1.239981
O28	N29	1.253681

Total SCF energy

	Value	Units
Total Energy	-1426.11180787	Eh
Nuclear Repulsion	2340.08806215	Eh
Electronic Energy	-3766.19987002	Eh
One Electron Energy	-6627.03496593	Eh
Two Electron Energy	2860.83509592	Eh
Potential Energy	-2847.37626369	Eh
Kinetic Energy	1421.26445582	Eh
Virial Ratio	2.00341059
Dispersion correction	-0.072511754	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62894	0.22645	-0.40249
y	4.27044	-4.22783	0.04261
z	2.71902	-4.84401	-2.12499
μ [Debye]			5.49838

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1581.40822	-1701.19734	-0.34094
yy	.55497	-0.75879	2915.86836
zz	-3044.24681	0.46396	0.80134
xy	0.37762	1427.92020	-1558.75944
xz	0.81	-0.22	-0.53
yz	-25.69540	27.27050	7


1/3 trace	972.109587
Anisotropy	3973.699495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1426.11180787	Eh
Final Single Point Energy	-1426.18430935
Nuclear Repulsion	2340.08806215	Eh
Zero point vibrational energy	0.17355316	Eh
Dispersion correction	-0.072511754	Eh


Total enthalpy	-1425.98794111	Eh
Final Gibbs free energy	-1426.06015536	Eh

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