ETN_NO3_C009_OptFreq

Title:	ETN_NO3_C009_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313909
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N5O15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

30
ETN_NO3_C009_OptFreq
O	2.015288	-0.579446	-1.222318
N	1.915244	-1.954650	-1.321591
O	2.416574	-2.384321	-2.317564
O	1.361200	-2.547083	-0.437481
O	2.115343	2.059057	-1.193283
N	3.282914	1.994114	-1.953006
O	3.146487	2.493362	-3.029400
O	4.258784	1.492683	-1.473134
C	1.480567	2.279416	1.086097
C	2.132668	1.358121	0.074170
O	2.365392	3.394032	1.321808
N	2.018832	4.593315	0.718059
O	2.869080	5.427139	0.840665
O	0.950837	4.688300	0.181191
C	1.419388	0.008304	-0.040226
C	-0.094857	0.052710	-0.101416
O	-0.614248	1.008057	-1.052331
N	-0.806767	0.534115	-2.337683
O	-1.194205	1.377264	-3.089923
O	-0.597631	-0.629230	-2.556762
H	0.516250	2.644336	0.745056
H	1.378606	1.754749	2.034217
H	-0.508886	-0.931691	-0.294368
H	-0.456068	0.400675	0.864288
H	3.163914	1.177960	0.364207
H	1.695468	-0.555799	0.852034
N	1.447824	-0.418356	3.479010
O	0.372639	0.002281	2.971374
O	1.447722	-0.961692	4.579452
O	2.515751	-0.265339	2.834348

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	C15	1.448409
O1	N2	1.382407
N2	O4	1.199830
N2	O3	1.194952
O5	C10	1.448464
O5	N6	1.394496
N6	O8	1.197511
N6	O7	1.194355
C9	C10	1.515921
C9	O11	1.442513
C9	H22	1.088395
C9	H21	1.085994
C10	C15	1.530967
C10	H25	1.086300
O11	N12	1.386685
N12	O14	1.199109
N12	O13	1.197170
C15	C16	1.516131
C15	H26	1.091128
C16	O17	1.444539
C16	H24	1.088181
C16	H23	1.085217
O17	N18	1.383407
N18	O20	1.202125
N18	O19	1.194518
N27	O28	1.261211
N27	O30	1.256770
N27	O29	1.227268

Total SCF energy

	Value	Units
Total Energy	-1558.48746391	Eh
Nuclear Repulsion	2443.31171113	Eh
Electronic Energy	-4001.79917504	Eh
One Electron Energy	-7019.95963557	Eh
Two Electron Energy	3018.16046053	Eh
Potential Energy	-3111.77571039	Eh
Kinetic Energy	1553.28824648	Eh
Virial Ratio	2.00334723
Dispersion correction	-0.055902218	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.05920	2.45435	-0.60486
y	-1.17445	2.12353	0.94908
z	5.21079	-7.47736	-2.26657
μ [Debye]			6.43229

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1276.49418	-1387.83711	.02619
yy	-0.40239	.91510	2970.13611
zz	-3099.92919	0.13773	0.90813
xy	0.39538	2833.61907	-2986.83343
xz	0.99	-0.11	-0.07
yz	410.17039	-411.33242	0


1/3 trace	990.35681
Anisotropy	5965.103192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48746391	Eh
Final Single Point Energy	-1558.5433663
Nuclear Repulsion	2443.31171113	Eh
Zero point vibrational energy	0.18012829	Eh
Dispersion correction	-0.055902218	Eh


Total enthalpy	-1558.33877231	Eh
Final Gibbs free energy	-1558.41568359	Eh

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