hexazinone_CONF2_water

Title:	hexazinone_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402789
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_CONF2_water
O	0.183462	-2.311541	0.054420
O	0.510445	2.196481	0.366008
N	0.423410	-0.044675	-0.003152
N	-1.679901	-1.051285	0.196029
N	-1.520674	1.276020	0.112729
N	-3.572895	0.298515	-0.073458
C	1.888971	-0.171982	-0.134650
C	2.460916	0.619746	-1.307876
C	2.624751	0.108130	1.173573
C	3.948796	0.307586	-1.452830
C	4.114456	-0.179285	1.007598
C	4.706213	0.598213	-0.162379
C	-0.310214	-1.200667	0.071780
C	-0.176358	1.202682	0.193032
C	-2.243396	0.193381	0.065574
C	-2.415509	-2.234368	0.640352
C	-4.366246	-0.638212	-0.857678
C	-4.186676	1.604220	0.087557
H	2.052711	-1.222703	-0.370407
H	2.334996	1.692069	-1.159971
H	1.932349	0.351719	-2.225512
H	2.208958	-0.517504	1.967503
H	2.486749	1.147079	1.474527
H	4.363690	0.890713	-2.277696
H	4.079723	-0.746120	-1.721404
H	4.263595	-1.251554	0.842435
H	4.638572	0.067446	1.933316
H	5.764013	0.352515	-0.281589
H	4.657033	1.671082	0.052178
H	-2.592354	-2.937749	-0.170059
H	-3.364118	-1.932653	1.068460
H	-1.850204	-2.733777	1.422263
H	-4.854614	-0.089006	-1.663480
H	-5.137241	-1.117716	-0.255494
H	-3.755598	-1.402532	-1.326421
H	-5.246634	1.455215	0.284130
H	-4.083998	2.221995	-0.806597
H	-3.758180	2.133543	0.932678

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	1.215754
O2	C14	1.220351
N3	C7	1.476945
N3	C14	1.397895
N3	C13	1.371181
N4	C13	1.383400
N4	C16	1.462268
N4	C15	1.372494
N5	C14	1.348708
N5	C15	1.302558
N6	C17	1.456662
N6	C18	1.451729
N6	C15	1.340877
C7	H19	1.089223
C7	C9	1.526854
C7	C8	1.526569
C8	H21	1.092372
C8	H20	1.089774
C8	C10	1.527168
C9	C11	1.526229
C9	H22	1.092990
C9	H23	1.090428
C10	H25	1.095249
C10	C12	1.524273
C10	H24	1.092052
C11	H26	1.095117
C11	H27	1.092029
C11	C12	1.524312
C12	H29	1.095217
C12	H28	1.092483
C16	H32	1.086446
C16	H31	1.083590
C16	H30	1.087559
C17	H33	1.090618
C17	H34	1.089487
C17	H35	1.084802
C18	H38	1.085367
C18	H36	1.088280
C18	H37	1.091650

Solvation input


CPCM Dielectric	-0.04236735Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-838.94069938	Eh
Nuclear Repulsion	1441.54080750	Eh
Electronic Energy	-2280.48150687	Eh
One Electron Energy	-4003.30103978	Eh
Two Electron Energy	1722.81953290	Eh
Potential Energy	-1674.17781987	Eh
Kinetic Energy	835.23712049	Eh
Virial Ratio	2.00443416
Dispersion correction	-0.017628281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93757	-6.97599	-3.03842
y	-2.24760	0.46527	-1.78233
z	-2.09980	1.67505	-0.42475
μ [Debye]			9.01858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-838.94069938	Eh
Final Single Point Energy	-838.95832766
CPCM Dielectric	-0.04236735	Eh
Nuclear Repulsion	1441.5408075	Eh
Dispersion correction	-0.017628281	Eh

Report data

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