Tetryl_neut_C2_OptFreq

Title:	Tetryl_neut_C2_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313863
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_C2_OptFreq
O	0.164075	0.254375	-0.730663
O	6.859365	0.243006	-0.519045
O	0.740609	1.620487	0.837897
O	6.026020	1.910553	0.561352
O	4.213860	2.109892	-2.003610
O	4.042043	4.041972	-1.036995
O	2.482643	-4.004503	0.268197
O	4.637962	-3.952119	0.216434
N	3.347540	2.246749	0.027823
N	0.950570	0.712844	0.065236
N	5.953875	0.825039	0.026382
N	3.920977	2.844384	-1.080295
N	3.546696	-3.429974	0.220079
C	3.442265	0.836293	0.087618
C	2.279328	0.067761	0.113684
C	4.648884	0.126067	0.078909
C	3.508677	-1.949760	0.164320
C	2.285932	-1.314719	0.148104
C	4.699981	-1.252110	0.108412
C	3.264250	3.061036	1.240582
H	1.363494	-1.877893	0.146317
H	5.648187	-1.769208	0.084336
H	2.544230	3.861448	1.092261
H	4.244322	3.466505	1.487042
H	2.912734	2.410484	2.036327

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	1.209224
O2	N11	1.206717
O3	N10	1.210332
O4	N11	1.212328
O5	N12	1.215635
O6	N12	1.204470
O7	N13	1.210210
O8	N13	1.209756
N9	C20	1.463142
N9	C14	1.414897
N9	N12	1.383446
N10	C15	1.477862
N11	C16	1.481325
N13	C17	1.481752
C14	C16	1.400152
C14	C15	1.394182
C15	C18	1.382924
C16	C19	1.379439
C17	C19	1.381682
C17	C18	1.377913
C18	H21	1.080768
C19	H22	1.080308
C20	H24	1.088893
C20	H23	1.086778
C20	H25	1.086274

Total SCF energy

	Value	Units
Total Energy	-1145.54496310	Eh
Nuclear Repulsion	1670.43137260	Eh
Electronic Energy	-2815.97633569	Eh
One Electron Energy	-4881.82218439	Eh
Two Electron Energy	2065.84584870	Eh
Potential Energy	-2287.10620094	Eh
Kinetic Energy	1141.56123784	Eh
Virial Ratio	2.00348972
Dispersion correction	-0.060949672	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.99776	0.62939	-0.36837
y	4.39386	-4.68612	-0.29225
z	4.85518	-3.50827	1.34691
μ [Debye]			3.62621

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1609.37554	-1704.16581	-0.41092
yy	-0.86373	.29175	2795.65664
zz	-2892.87640	-0.91108	0.40058
xy	-0.09731	291.87356	-375.61041
xz	0.03	0.30	0.95
yz	95.05775	-97.09744	2


1/3 trace	931.8821
Anisotropy	2870.364036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1145.5449631	Eh
Final Single Point Energy	-1145.60972431
Nuclear Repulsion	1670.4313726	Eh
Zero point vibrational energy	0.15765336	Eh
Dispersion correction	-0.060949672	Eh


Total enthalpy	-1145.43129039	Eh
Final Gibbs free energy	-1145.49106153	Eh

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