ETN_NO3_C016_OptFreq

Title:	ETN_NO3_C016_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313902
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_C016_OptFreq
O	2.148615	-0.673257	-1.180909
N	2.262093	-2.050433	-1.095614
O	1.927053	-2.584813	-0.076421
O	2.700027	-2.540062	-2.094741
O	3.570016	1.269708	0.347750
N	4.039596	2.200228	1.274580
O	5.141172	1.939233	1.655945
O	3.342192	3.130370	1.552032
C	2.108254	2.090336	-1.375205
C	2.180301	1.406065	-0.017584
O	2.746750	3.378585	-1.357680
N	1.969111	4.407372	-0.831657
O	2.556801	5.446307	-0.781002
O	0.840563	4.155497	-0.521551
C	1.617891	-0.011621	-0.000030
C	0.103023	-0.076654	0.052756
O	-0.508045	0.463617	-1.144041
N	-0.739190	-0.435315	-2.167179
O	-1.125051	0.093776	-3.169272
O	-0.562591	-1.605865	-1.961544
H	2.695369	1.544464	-2.111222
H	1.079171	2.180181	-1.713067
H	-0.241245	-1.093400	0.213306
H	-0.231943	0.581511	0.858526
H	1.646335	1.958353	0.756067
H	1.993163	-0.482045	0.904596
N	0.828265	1.361252	3.266400
O	0.112024	1.934815	2.403632
O	1.768267	0.623387	2.875191
O	0.609816	1.517610	4.464251

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	1.453928
O1	N2	1.384473
N2	O3	1.198569
N2	O4	1.195733
O5	C10	1.443388
O5	N6	1.394771
N6	O8	1.195205
N6	O7	1.194582
C9	C10	1.522022
C9	O11	1.437905
C9	H21	1.088302
C9	H22	1.086846
C10	C15	1.525269
C10	H25	1.090265
O11	N12	1.392776
N12	O14	1.197175
N12	O13	1.194710
C15	C16	1.517182
C15	H26	1.086497
C16	O17	1.448316
C16	H24	1.093000
C16	H23	1.085389
O17	N18	1.381419
N18	O20	1.201524
N18	O19	1.197087
N27	O28	1.259502
N27	O29	1.257415
N27	O30	1.227605

Total SCF energy

	Value	Units
Total Energy	-1558.48744673	Eh
Nuclear Repulsion	2461.26523661	Eh
Electronic Energy	-4019.75268334	Eh
One Electron Energy	-7056.47370143	Eh
Two Electron Energy	3036.72101810	Eh
Potential Energy	-3111.77333467	Eh
Kinetic Energy	1553.28588794	Eh
Virial Ratio	2.00334875
Dispersion correction	-0.057089703	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76382	2.95588	0.19206
y	-1.57754	0.86148	-0.71606
z	-1.09153	-2.31776	-3.40929
μ [Debye]			8.86826

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1651.43166	-1767.40111	-0.00465
yy	.45158	.89222	2955.82234
zz	-3083.33932	-0.07157	0.88979
xy	-0.45072	2345.35516	-2488.48327
xz	0.99	0.06	-0.02
yz	579.01825	-578.55251	7


1/3 trace	985.56916
Anisotropy	5226.09454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1558.48744673	Eh
Final Single Point Energy	-1558.54453616
Nuclear Repulsion	2461.26523661	Eh
Zero point vibrational energy	0.18051998	Eh
Dispersion correction	-0.057089703	Eh


Total enthalpy	-1558.33986533	Eh
Final Gibbs free energy	-1558.41584379	Eh

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