oxadiazon_CONF4_gas

Title:	oxadiazon_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362984
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_CONF4_gas
Cl	-0.779689	-2.901469	0.030812
Cl	4.316322	-1.706717	1.168575
O	-2.756757	0.974324	-1.315132
O	3.541726	0.991654	0.655503
O	-0.698065	1.307245	-2.227364
N	-1.096567	0.089666	-0.279880
N	-2.215216	-0.218973	0.443665
C	-4.625918	0.287452	0.120678
C	-3.169156	0.319448	-0.203532
C	-5.367906	-0.427753	-1.016760
C	-5.148761	1.723131	0.257351
C	-4.827269	-0.470875	1.430843
C	0.179738	-0.362921	0.082843
C	-1.397587	0.840675	-1.381520
C	1.202255	0.566682	0.217048
C	2.497623	0.172800	0.524885
C	3.443499	2.365653	0.279299
C	0.439293	-1.712682	0.273931
C	2.732551	-1.188954	0.748296
C	1.716841	-2.115878	0.630153
C	4.671649	3.039156	0.858035
C	3.362532	2.521577	-1.231146
H	-5.016434	-1.453202	-1.136896
H	-6.434333	-0.465701	-0.790804
H	-5.249765	0.086758	-1.970314
H	-5.030107	2.292050	-0.664537
H	-4.637176	2.259632	1.057579
H	-6.212115	1.703237	0.499007
H	-4.317811	0.016238	2.261787
H	-4.454937	-1.492804	1.367507
H	-5.891384	-0.511951	1.665550
H	0.961690	1.608818	0.066905
H	2.555008	2.808180	0.747851
H	1.926101	-3.163665	0.791407
H	4.647115	4.106838	0.642178
H	4.718626	2.914086	1.939267
H	5.583717	2.627518	0.425165
H	3.317514	3.579870	-1.489470
H	2.483313	2.045209	-1.665201
H	4.247519	2.097173	-1.706561

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	1.719953
Cl2	C19	1.718442
O3	C9	1.354470
O3	C14	1.367338
O4	C16	1.333317
O4	C17	1.427954
O5	C14	1.192674
N6	C13	1.401912
N6	C14	1.366835
N6	N7	1.367535
N7	C9	1.272306
C8	C9	1.492746
C8	C11	1.534020
C8	C10	1.534871
C8	C12	1.527133
C10	H25	1.089928
C10	H24	1.090762
C10	H23	1.090647
C11	H27	1.090833
C11	H28	1.090649
C11	H26	1.089782
C12	H30	1.089487
C12	H31	1.090466
C12	H29	1.089630
C13	C15	1.388421
C13	C18	1.387710
C15	C16	1.388483
C15	H32	1.080029
C16	C19	1.399813
C17	C22	1.520629
C17	C21	1.515551
C17	H33	1.097628
C18	C20	1.386214
C19	C20	1.380150
C20	H34	1.080579
C21	H37	1.090271
C21	H36	1.089455
C21	H35	1.089560
C22	H39	1.090118
C22	H38	1.090294
C22	H40	1.090569

Total SCF energy

	Value	Units
Total Energy	-1838.13114879	Eh
Nuclear Repulsion	2146.66676699	Eh
Electronic Energy	-3984.79791578	Eh
One Electron Energy	-6787.97851434	Eh
Two Electron Energy	2803.18059856	Eh
Potential Energy	-3671.10339382	Eh
Kinetic Energy	1832.97224503	Eh
Virial Ratio	2.00281450
Dispersion correction	-0.019979821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.02052	20.21701	-0.80351
y	27.01509	-26.25065	0.76444
z	-0.55453	1.15136	0.59683
μ [Debye]			3.20126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.13114879	Eh
Final Single Point Energy	-1838.15112862
Nuclear Repulsion	2146.66676699	Eh
Dispersion correction	-0.019979821	Eh

Report data

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