oxadiazon_CONF12_octanol

Title:	oxadiazon_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362980
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_CONF12_octanol
Cl	-0.705509	-2.753998	1.416272
Cl	4.395544	-1.596387	0.215072
O	-3.155036	0.747099	1.161877
O	3.367943	0.934616	-0.597744
O	-1.701114	0.114976	2.787521
N	-1.240282	0.049992	0.507063
N	-1.928492	0.412800	-0.620064
C	-4.205525	1.349039	-0.974872
C	-3.057579	0.814972	-0.188172
C	-5.473283	0.560380	-0.627729
C	-3.896590	1.211683	-2.463665
C	-4.394372	2.828978	-0.613849
C	0.100493	-0.361126	0.443838
C	-1.968840	0.269659	1.628687
C	1.045412	0.524048	-0.056593
C	2.382926	0.159820	-0.147831
C	3.099814	2.245650	-1.124903
C	0.473326	-1.629516	0.859078
C	2.741644	-1.121066	0.296242
C	1.806087	-2.005340	0.793091
C	4.406275	3.004411	-1.037556
C	2.580722	2.149683	-2.546703
H	-5.752289	0.666477	0.421101
H	-6.304901	0.933044	-1.227144
H	-5.357422	-0.502860	-0.843930
H	-2.992966	1.752816	-2.745487
H	-4.723985	1.623660	-3.041925
H	-3.772497	0.168591	-2.757331
H	-4.621306	2.968520	0.443772
H	-5.226741	3.239492	-1.186998
H	-3.503868	3.413177	-0.851073
H	0.705122	1.502569	-0.366165
H	2.364971	2.747852	-0.487407
H	2.111921	-2.990674	1.116721
H	5.184899	2.530775	-1.637532
H	4.266223	4.018735	-1.411089
H	4.756453	3.076198	-0.007327
H	3.319793	1.683064	-3.200169
H	2.376892	3.149826	-2.930723
H	1.653557	1.579574	-2.618682

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	1.721795
Cl2	C19	1.722761
O3	C9	1.355263
O3	C14	1.361221
O4	C16	1.331536
O4	C17	1.438263
O5	C14	1.199375
N6	C13	1.403814
N6	C14	1.355393
N6	N7	1.369554
N7	C9	1.274014
C8	C9	1.490605
C8	C12	1.534998
C8	C11	1.526700
C8	C10	1.532874
C10	H25	1.091167
C10	H23	1.090479
C10	H24	1.090764
C11	H26	1.090314
C11	H27	1.090272
C11	H28	1.090724
C12	H30	1.090807
C12	H29	1.090657
C12	H31	1.091128
C13	C18	1.385728
C13	C15	1.388105
C15	C16	1.389219
C15	H32	1.081266
C16	C19	1.402337
C17	C21	1.513337
C17	H33	1.094807
C17	C22	1.516635
C18	C20	1.386308
C19	C20	1.379879
C20	H34	1.081274
C21	H36	1.089952
C21	H37	1.090481
C21	H35	1.091127
C22	H40	1.090798
C22	H38	1.091319
C22	H39	1.090552

Solvation input


CPCM Dielectric	-0.02614934Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1838.15051995	Eh
Nuclear Repulsion	2144.04543415	Eh
Electronic Energy	-3982.19595410	Eh
One Electron Energy	-6782.74733674	Eh
Two Electron Energy	2800.55138264	Eh
Potential Energy	-3671.07952405	Eh
Kinetic Energy	1832.92900410	Eh
Virial Ratio	2.00284873
Dispersion correction	-0.019579255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32717	18.66638	-0.66080
y	34.11775	-32.16538	1.95236
z	-24.73849	22.42185	-2.31664
μ [Debye]			7.88171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1838.15051995	Eh
Final Single Point Energy	-1838.1700992
CPCM Dielectric	-0.02614934	Eh
Nuclear Repulsion	2144.04543415	Eh
Dispersion correction	-0.019579255	Eh

Report data

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