ETN_neut_C000_OptFreq

Title:	ETN_neut_C000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/313941
Program:	Orca 5.0.4 - RELEASE
Author:	Haack, Alexander
Formula:	C4H6N4O12
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

26
ETN_neut_C000_OptFreq
O	2.068313	-0.686338	-1.176162
N	1.954097	-2.079336	-1.162974
O	1.389747	-2.579069	-0.225417
O	2.455030	-2.589890	-2.109347
O	1.916348	1.944915	-1.333160
N	3.028146	2.606096	-1.887110
O	2.807737	3.009905	-2.979305
O	4.019306	2.687408	-1.216675
C	1.565543	2.233258	1.076068
C	2.120091	1.353991	-0.042456
O	2.568360	3.071525	1.659659
N	2.743271	4.321212	1.040079
O	3.603147	4.960944	1.550526
O	2.028142	4.585539	0.115008
C	1.445603	-0.020863	-0.066841
C	-0.083242	-0.006571	-0.130448
O	-0.638021	1.076406	-0.878103
N	-0.729090	0.856319	-2.268556
O	-1.119326	1.813494	-2.850395
O	-0.430392	-0.230477	-2.672774
H	0.719300	2.820288	0.724152
H	1.255906	1.613839	1.918970
H	-0.466224	-0.959850	-0.483851
H	-0.472927	0.167313	0.873235
H	3.187192	1.203681	0.112810
H	1.725622	-0.540095	0.851927

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	C15	1.435694
O1	N2	1.397735
N2	O3	1.203012
N2	O4	1.186264
O5	C10	1.434092
O5	N6	1.407166
N6	O8	1.199372
N6	O7	1.185129
C9	C10	1.527000
C9	O11	1.431402
C9	H22	1.090889
C9	H21	1.088382
C10	C15	1.531585
C10	H25	1.088763
O11	N12	1.405771
N12	O14	1.198764
N12	O13	1.187097
C15	C16	1.530234
C15	H26	1.091855
C16	O17	1.428148
C16	H24	1.090628
C16	H23	1.086421
O17	N18	1.410706
N18	O20	1.197388
N18	O19	1.186172

Total SCF energy

	Value	Units
Total Energy	-1277.90909277	Eh
Nuclear Repulsion	1833.10127960	Eh
Electronic Energy	-3111.01037236	Eh
One Electron Energy	-5394.23733072	Eh
Two Electron Energy	2283.22695836	Eh
Potential Energy	-2551.41712591	Eh
Kinetic Energy	1273.50803314	Eh
Virial Ratio	2.00345586
Dispersion correction	-0.048369783	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.63052	2.80083	-0.82970
y	-3.39457	2.44057	-0.95399
z	8.17192	-6.11795	2.05397
μ [Debye]			6.13059

Quadrupole moment

	NUC	ELEC	TOTAL
xx	1190.89428	-1276.40293	.27655
yy	.88687	.37010	2679.51334
zz	-2776.48918	-0.65810	0.45542
xy	-0.59958	1124.05039	-1210.07159
xz	0.70	0.07	-0.70
yz	623.01561	-625.08227	0


1/3 trace	893.415103
Anisotropy	3401.566081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1277.90909277	Eh
Final Single Point Energy	-1277.95997171
Nuclear Repulsion	1833.1012796	Eh
Zero point vibrational energy	0.1643025	Eh
Dispersion correction	-0.048369783	Eh


Total enthalpy	-1277.77376952	Eh
Final Gibbs free energy	-1277.83900794	Eh

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