hexazinone_CONF1_gas

Title:	hexazinone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402794
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H20N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
hexazinone_CONF1_gas
O	0.454485	-2.015831	0.205169
O	0.210256	2.501383	0.401702
N	0.408221	0.260962	0.038079
N	-1.553886	-0.990131	0.252689
N	-1.696127	1.333881	0.083332
N	-3.609454	0.087985	-0.050668
C	1.869475	0.382212	-0.091829
C	2.620115	-0.004789	1.180461
C	2.424995	-0.326760	-1.325425
C	4.107944	0.296922	1.017566
C	3.910939	-0.006288	-1.471610
C	4.685887	-0.389933	-0.215291
C	-0.160427	-0.977309	0.155411
C	-0.342585	1.448762	0.214354
C	-2.256633	0.177365	0.081065
C	-2.149204	-2.228990	0.734298
C	-4.366729	1.315828	0.088186
C	-4.204719	-0.861957	-0.973462
H	2.028259	1.450716	-0.239518
H	2.483049	-1.065936	1.396152
H	2.214479	0.557307	2.025048
H	1.879265	0.002432	-2.213615
H	2.297287	-1.406647	-1.246385
H	4.647503	-0.014332	1.914661
H	4.252295	1.379206	0.931349
H	4.040646	1.063932	-1.665607
H	4.315084	-0.527933	-2.341928
H	5.742045	-0.135143	-0.329710
H	4.640523	-1.475758	-0.080458
H	-2.230145	-2.980489	-0.049647
H	-3.135322	-2.016600	1.135065
H	-1.532231	-2.641386	1.528244
H	-4.311921	1.943212	-0.805284
H	-3.999545	1.897026	0.928436
H	-5.409028	1.054135	0.270233
H	-5.058259	-1.368229	-0.520072
H	-3.493056	-1.615234	-1.297643
H	-4.553805	-0.343781	-1.871368

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	C13	1.207941
O2	C14	1.203638
N3	C7	1.472019
N3	C14	1.416210
N3	C13	1.367641
N4	C13	1.396909
N4	C16	1.456407
N4	C15	1.373446
N5	C15	1.285185
N5	C14	1.364713
N6	C17	1.449256
N6	C15	1.362155
N6	C18	1.451991
C7	H19	1.090287
C7	C8	1.527073
C7	C9	1.527417
C8	C10	1.526827
C8	H21	1.092621
C8	H20	1.091486
C9	C11	1.527122
C9	H23	1.090281
C9	H22	1.093193
C10	H25	1.095267
C10	C12	1.525033
C10	H24	1.092146
C11	H26	1.095367
C11	C12	1.525144
C11	H27	1.092200
C12	H29	1.095104
C12	H28	1.092465
C16	H31	1.085427
C16	H32	1.086773
C16	H30	1.088977
C17	H34	1.085650
C17	H35	1.089959
C17	H33	1.093116
C18	H38	1.093893
C18	H37	1.085810
C18	H36	1.091057

Total SCF energy

	Value	Units
Total Energy	-838.91913076	Eh
Nuclear Repulsion	1443.40987453	Eh
Electronic Energy	-2282.32900529	Eh
One Electron Energy	-4006.57585858	Eh
Two Electron Energy	1724.24685329	Eh
Potential Energy	-1674.19194815	Eh
Kinetic Energy	835.27281738	Eh
Virial Ratio	2.00436542
Dispersion correction	-0.017728979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.57829	-6.26498	-1.68670
y	-5.62767	4.32255	-1.30512
z	-2.69325	2.39179	-0.30146
μ [Debye]			5.47471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-838.91913076	Eh
Final Single Point Energy	-838.93685974
Nuclear Repulsion	1443.40987453	Eh
Dispersion correction	-0.017728979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License