Tetryl_neut_C0_OptFreq

Title:	Tetryl_neut_C0_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313865
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C7H5N5O8
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

25
Tetryl_neut_C0_OptFreq
O	0.062966	0.024852	-0.083761
O	6.701065	-0.171234	-0.957566
O	0.944661	1.986789	0.043051
O	6.236889	1.767570	-0.130408
O	2.484516	0.970295	-2.508560
O	2.692219	3.127140	-2.547951
O	2.477433	-3.424051	2.229978
O	4.628250	-3.480100	2.083439
N	3.544402	2.000356	-0.861741
N	0.998477	0.775642	0.047571
N	5.981780	0.611267	-0.380915
N	2.845281	2.038914	-2.054953
N	3.546827	-2.972837	1.888989
C	3.501974	0.772112	-0.160709
C	2.323679	0.154472	0.275636
C	4.685786	0.079704	0.090054
C	3.532151	-1.677485	1.169740
C	2.319503	-1.061047	0.927707
C	4.726543	-1.137923	0.744451
C	3.721428	3.275095	-0.165565
H	1.390400	-1.518078	1.235829
H	5.661726	-1.656211	0.902090
H	2.758473	3.765964	-0.033554
H	4.400039	3.907640	-0.731672
H	4.166994	3.050790	0.799385

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	N10	1.206696
O2	N11	1.209217
O3	N10	1.212350
O4	N11	1.210319
O5	N12	1.215672
O6	N12	1.204455
O7	N13	1.209740
O8	N13	1.210208
N9	C20	1.463202
N9	C14	1.414860
N9	N12	1.383478
N10	C15	1.481225
N11	C16	1.477827
N13	C17	1.481712
C14	C15	1.400091
C14	C16	1.394174
C15	C18	1.379384
C16	C19	1.382936
C17	C18	1.381699
C17	C19	1.377886
C18	H21	1.080300
C19	H22	1.080759
C20	H23	1.088881
C20	H24	1.086786
C20	H25	1.086264

Total SCF energy

	Value	Units
Total Energy	-1145.54494983	Eh
Nuclear Repulsion	1670.42087847	Eh
Electronic Energy	-2815.96582830	Eh
One Electron Energy	-4881.80282762	Eh
Two Electron Energy	2065.83699932	Eh
Potential Energy	-2287.10701956	Eh
Kinetic Energy	1141.56206973	Eh
Virial Ratio	2.00348897
Dispersion correction	-0.060952476	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.33127	-0.82237	0.50889
y	6.10380	-5.75802	0.34578
z	2.20835	-0.92041	1.28794
μ [Debye]			3.62803

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1622.40296	-1717.46743	-0.46738
yy	.64447	-0.60515	2123.87644
zz	-2214.40820	-0.88259	-0.30070
xy	0.36141	949.80346	-1039.93352
xz	-0.05	-0.70	-0.70
yz	-151.82665	154.06851	0


1/3 trace	707.702787
Anisotropy	2785.115663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1145.54494983	Eh
Final Single Point Energy	-1145.60972483
Nuclear Repulsion	1670.42087847	Eh
Zero point vibrational energy	0.15765463	Eh
Dispersion correction	-0.060952476	Eh


Total enthalpy	-1145.43127233	Eh
Final Gibbs free energy	-1145.49106377	Eh

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