Tetryl_NO3_C2_OptFreq

Title:	Tetryl_NO3_C2_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313859
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_C2_OptFreq
O	0.026816	-0.024446	-0.293403
O	6.875552	0.194114	-0.614848
O	0.834924	1.917676	0.121265
O	6.094581	1.884248	0.458864
O	4.204586	2.264086	-2.001612
O	4.031358	4.127841	-0.904068
O	2.474838	-3.983890	0.244360
O	4.620440	-3.932629	0.402732
N	3.446210	2.254186	0.062780
N	0.943547	0.723988	-0.024979
N	5.979130	0.798081	-0.063141
N	3.929771	2.923025	-1.007605
N	3.534998	-3.401088	0.288454
C	3.469169	0.843184	0.027994
C	2.287554	0.097963	0.074680
C	4.666826	0.121893	-0.005082
C	3.511143	-1.930860	0.169169
C	2.297254	-1.283662	0.167547
C	4.707073	-1.253031	0.062117
C	3.232938	2.970765	1.314129
H	1.372878	-1.830534	0.254321
H	5.649036	-1.778376	0.060245
H	2.504484	3.762124	1.156394
H	4.182255	3.380387	1.659446
H	2.851155	2.243564	2.030946
O	1.653330	0.448601	2.831648
O	3.754653	-0.031893	2.964420
O	2.278242	-1.608643	3.052505
N	2.563007	-0.402711	2.966854

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	1.213508
O2	N11	1.213561
O3	N10	1.207509
O4	N11	1.210610
O5	N12	1.223836
O6	N12	1.213516
O7	N13	1.210596
O8	N13	1.213993
N9	C20	1.457685
N9	C14	1.411617
N9	N12	1.351629
N10	C15	1.485999
N11	C16	1.477411
N13	C17	1.475252
C14	C16	1.398477
C14	C15	1.397765
C15	C18	1.384777
C16	C19	1.377153
C17	C19	1.378826
C17	C18	1.375643
C18	H21	1.077529
C19	H22	1.078557
C20	H25	1.090140
C20	H24	1.090063
C20	H23	1.087095
O26	N29	1.253206
O27	N29	1.248011
O28	N29	1.242054

Total SCF energy

	Value	Units
Total Energy	-1426.11311525	Eh
Nuclear Repulsion	2356.03967528	Eh
Electronic Energy	-3782.15279053	Eh
One Electron Energy	-6659.16200879	Eh
Two Electron Energy	2877.00921826	Eh
Potential Energy	-2847.37608354	Eh
Kinetic Energy	1421.26296829	Eh
Virial Ratio	2.00341256
Dispersion correction	-0.073649973	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.35350	0.93622	0.58273
y	4.59726	-4.32480	0.27246
z	2.73211	-4.44605	-1.71394
μ [Debye]			4.65323

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1794.54900	-1918.58406	-0.40745
yy	-0.70250	.58350	2942.36905
zz	-3072.54753	0.84182	-0.53661
xy	-0.05821	1091.33780	-1213.91824
xz	0.35	0.46	0.81
yz	170.91447	-175.45847	4


1/3 trace	980.474997
Anisotropy	3616.788089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1426.11311525	Eh
Final Single Point Energy	-1426.18676522
Nuclear Repulsion	2356.03967528	Eh
Zero point vibrational energy	0.17368085	Eh
Dispersion correction	-0.073649973	Eh


Total enthalpy	-1425.9903953	Eh
Final Gibbs free energy	-1426.0621884	Eh

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