oxadiazon_CONF29_water

Title:	oxadiazon_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362976
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
oxadiazon_CONF29_water
Cl	-0.457900	-3.087489	0.059783
Cl	4.403512	-1.081347	1.073820
O	-3.187164	-0.050218	-1.169794
O	3.065667	1.543027	0.739715
O	-1.592758	-1.211492	-2.293739
N	-1.275721	-0.208243	-0.215791
N	-2.050389	0.579112	0.595568
C	-4.417032	1.342202	0.436547
C	-3.177055	0.641428	-0.000229
C	-5.495071	0.291644	0.730201
C	-4.886917	2.277559	-0.683074
C	-4.121405	2.149670	1.697289
C	0.080114	-0.433280	0.067889
C	-1.944643	-0.579546	-1.333676
C	0.924932	0.652649	0.236523
C	2.265170	0.475018	0.540641
C	3.882579	1.955387	-0.387180
C	0.581982	-1.723322	0.198019
C	2.751535	-0.828138	0.657554
C	1.922112	-1.922068	0.486797
C	3.035371	2.591881	-1.469563
C	4.917920	2.903819	0.171646
H	-5.741321	-0.300808	-0.151301
H	-5.180427	-0.388104	1.523166
H	-6.406823	0.792011	1.058347
H	-5.152765	1.734756	-1.590282
H	-4.122934	3.014333	-0.934884
H	-5.774655	2.816064	-0.350057
H	-5.033782	2.652086	2.019350
H	-3.365395	2.915220	1.520674
H	-3.783426	1.517616	2.518596
H	0.533835	1.657164	0.138582
H	4.385487	1.073420	-0.796886
H	2.312160	-2.924560	0.595979
H	3.680272	2.912841	-2.288244
H	2.307304	1.896645	-1.889023
H	2.504944	3.468532	-1.094527
H	5.523351	2.424369	0.941287
H	4.451758	3.793631	0.597871
H	5.587017	3.226910	-0.625254

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C18	1.720876
Cl2	C19	1.722330
O3	C9	1.358808
O3	C14	1.360479
O4	C16	1.349470
O4	C17	1.451647
O5	C14	1.202040
N6	C13	1.403355
N6	C14	1.354618
N6	N7	1.370526
N7	C9	1.276023
C8	C12	1.526064
C8	C11	1.532722
C8	C9	1.489765
C8	C10	1.533647
C10	H25	1.090568
C10	H24	1.090803
C10	H23	1.090268
C11	H27	1.090832
C11	H28	1.090398
C11	H26	1.090109
C12	H31	1.090077
C12	H29	1.090219
C12	H30	1.090326
C13	C15	1.386145
C13	C18	1.390329
C15	H32	1.082405
C15	C16	1.385741
C16	C19	1.395864
C17	C22	1.511205
C17	C21	1.514741
C17	H33	1.094825
C18	C20	1.385222
C19	C20	1.383396
C20	H34	1.081225
C21	H35	1.090482
C21	H37	1.091110
C21	H36	1.090588
C22	H40	1.089554
C22	H38	1.090306
C22	H39	1.091210

Solvation input


CPCM Dielectric	-0.02873265Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1838.13769414	Eh
Nuclear Repulsion	2143.82766934	Eh
Electronic Energy	-3981.96536348	Eh
One Electron Energy	-6782.40119153	Eh
Two Electron Energy	2800.43582804	Eh
Potential Energy	-3671.04941276	Eh
Kinetic Energy	1832.91171861	Eh
Virial Ratio	2.00285119
Dispersion correction	-0.020032416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.13621	17.67582	-0.46039
y	35.38886	-33.56691	1.82195
z	-1.23892	1.76657	0.52766
μ [Debye]			4.96131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.13769414	Eh
Final Single Point Energy	-1838.15772656
CPCM Dielectric	-0.02873265	Eh
Nuclear Repulsion	2143.82766934	Eh
Dispersion correction	-0.020032416	Eh

Report data

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