oxadiazon_CONF8_gas

Title:	oxadiazon_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362982
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_CONF8_gas
Cl	-0.566523	-2.886214	1.343130
Cl	4.465667	-1.561321	0.075056
O	-3.185288	0.486440	1.007898
O	3.322716	0.860972	-0.901661
O	-1.740255	-0.202678	2.625753
N	-1.230379	-0.117260	0.351499
N	-1.897847	0.325278	-0.758728
C	-4.203627	1.188324	-1.107512
C	-3.047449	0.659972	-0.324230
C	-5.369503	0.195873	-1.000341
C	-3.788910	1.347490	-2.568611
C	-4.624359	2.545893	-0.529929
C	0.119943	-0.487938	0.287634
C	-1.989696	0.009689	1.482880
C	1.031664	0.405720	-0.262833
C	2.379301	0.088866	-0.358615
C	3.009321	2.160790	-1.396938
C	0.548133	-1.722292	0.750165
C	2.799390	-1.147314	0.151266
C	1.897947	-2.038480	0.693755
C	2.881822	3.157856	-0.256530
C	4.126982	2.529181	-2.352071
H	-5.693404	0.055587	0.030880
H	-6.222727	0.569570	-1.567747
H	-5.099502	-0.779091	-1.407829
H	-3.476420	0.399818	-3.005781
H	-2.965269	2.052397	-2.679872
H	-4.633658	1.723830	-3.146296
H	-3.810726	3.270813	-0.580612
H	-4.944937	2.467968	0.508746
H	-5.460322	2.944643	-1.105712
H	0.650202	1.350794	-0.621970
H	2.070783	2.118875	-1.963822
H	2.243803	-2.993785	1.061572
H	2.635951	4.144980	-0.648806
H	2.104482	2.883884	0.456875
H	3.822692	3.237108	0.288967
H	3.937501	3.511097	-2.785022
H	4.204000	1.810100	-3.166644
H	5.086581	2.567385	-1.835804

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	1.717201
Cl2	C19	1.718630
O3	C14	1.371984
O3	C9	1.350436
O4	C16	1.334571
O4	C17	1.425848
O5	C14	1.188898
N6	C13	1.401731
N6	C14	1.368467
N6	N7	1.368926
N7	C9	1.273732
C8	C11	1.527133
C8	C12	1.534148
C8	C9	1.493129
C8	C10	1.534833
C10	H24	1.090683
C10	H25	1.090643
C10	H23	1.089958
C11	H27	1.089797
C11	H28	1.090390
C11	H26	1.089426
C12	H31	1.090579
C12	H29	1.090906
C12	H30	1.089811
C13	C18	1.385969
C13	C15	1.390278
C15	C16	1.387695
C15	H32	1.080582
C16	C19	1.401640
C17	C21	1.520173
C17	C22	1.515638
C17	H33	1.097255
C18	C20	1.387499
C19	C20	1.378793
C20	H34	1.080515
C21	H37	1.090451
C21	H35	1.090297
C21	H36	1.090076
C22	H39	1.089283
C22	H40	1.090331
C22	H38	1.089729

Total SCF energy

	Value	Units
Total Energy	-1838.13009717	Eh
Nuclear Repulsion	2144.22916842	Eh
Electronic Energy	-3982.35926559	Eh
One Electron Energy	-6783.00464795	Eh
Two Electron Energy	2800.64538236	Eh
Potential Energy	-3671.10201749	Eh
Kinetic Energy	1832.97192032	Eh
Virial Ratio	2.00281411
Dispersion correction	-0.019462265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.95915	19.48493	-0.47423
y	35.30540	-33.85156	1.45384
z	-22.01772	20.41854	-1.59918
μ [Debye]			5.62417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.13009717	Eh
Final Single Point Energy	-1838.14955943
Nuclear Repulsion	2144.22916842	Eh
Dispersion correction	-0.019462265	Eh

Report data

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