butafenacil_CONF72_water

Title:	butafenacil_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364620
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF72_water
Cl	3.443548	-3.259536	-0.546893
F	-6.692350	-0.101475	0.350936
F	-5.835934	1.843060	0.720698
F	-6.261438	1.218557	-1.280011
O	3.886762	-0.385769	-0.096581
O	3.613794	2.213856	-0.448078
O	-2.017220	-1.346941	1.802397
O	-1.911076	-0.453329	-2.629012
O	4.861753	2.644785	1.361252
O	2.559611	0.324485	1.551811
N	-1.970154	-0.884882	-0.404723
N	-3.817861	-0.272192	0.913439
C	4.974193	0.458236	0.339849
C	-0.656310	-1.440934	-0.461255
C	-4.426273	0.203355	-0.222503
C	-2.573934	-0.865300	0.839711
C	5.977102	0.433978	-0.806280
C	5.605226	-0.075264	1.613582
C	1.697816	-1.233225	0.000931
C	0.406982	-0.714399	0.035673
C	-2.524216	-0.398591	-1.580462
C	-3.846220	0.152174	-1.430800
C	4.465770	1.892583	0.507060
C	-0.455128	-2.700149	-0.999287
C	2.757273	-0.367502	0.581802
C	1.893230	-2.503926	-0.538675
C	-4.425668	-0.171136	2.245802
C	0.821944	-3.231440	-1.034296
C	-5.816800	0.796198	-0.103123
C	2.971266	3.505301	-0.414364
C	1.787873	3.473697	0.495023
C	0.539969	3.526084	0.048781
H	6.375393	-0.572775	-0.930646
H	5.530116	0.750750	-1.747706
H	6.810738	1.097977	-0.581325
H	5.888389	-1.117000	1.467065
H	6.513987	0.480757	1.837477
H	4.950717	-0.013018	2.479717
H	0.237677	0.273940	0.444964
H	-4.330627	0.523044	-2.319696
H	-1.286732	-3.277342	-1.380491
H	-3.749425	-0.607593	2.967765
H	-4.577545	0.866856	2.523662
H	-5.360258	-0.720743	2.294264
H	0.979973	-4.221560	-1.438297
H	2.667552	3.692500	-1.442234
H	3.688332	4.273417	-0.123637
H	1.981505	3.408238	1.560212
H	-0.303143	3.515151	0.726455
H	0.314931	3.602273	-1.008326

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	C26	1.724674
F2	C29	1.333632
F3	C29	1.332279
F4	C29	1.327085
O5	C13	1.444064
O5	C25	1.317681
O6	C30	1.442848
O6	C23	1.319609
O7	C16	1.211888
O8	C21	1.215892
O9	C23	1.205095
O10	C25	1.207822
N11	C21	1.387741
N11	C14	1.427787
N11	C16	1.383311
N12	C27	1.467935
N12	C16	1.380061
N12	C15	1.373563
C13	C23	1.530949
C13	C18	1.518295
C13	C17	1.523163
C14	C20	1.380355
C14	C24	1.384043
C15	C29	1.516338
C15	C22	1.341291
C17	H33	1.089795
C17	H35	1.089242
C17	H34	1.089231
C18	H38	1.087404
C18	H36	1.089432
C18	H37	1.088639
C19	C25	1.486384
C19	C26	1.394289
C19	C20	1.391632
C20	H39	1.083050
C21	C22	1.439943
C22	H40	1.078114
C24	C28	1.383622
C24	H41	1.081681
C26	C28	1.386568
C27	H43	1.085219
C27	H42	1.081217
C27	H44	1.085299
C28	H45	1.080985
C30	H47	1.090279
C30	H46	1.088027
C30	C31	1.492783
C31	H48	1.084622
C31	C32	1.326326
C32	H49	1.081758
C32	H50	1.083477

Solvation input


CPCM Dielectric	-0.05647215Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80496008	Eh
Nuclear Repulsion	3563.58734335	Eh
Electronic Energy	-5657.39230344	Eh
One Electron Energy	-9964.72850169	Eh
Two Electron Energy	4307.33619825	Eh
Potential Energy	-4180.63944254	Eh
Kinetic Energy	2086.83448246	Eh
Virial Ratio	2.00334022
Dispersion correction	-0.028708365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.71214	-39.66060	-1.94845
y	13.06607	-13.21323	-0.14716
z	5.86541	-6.56495	-0.69954
μ [Debye]			5.27537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80496008	Eh
Final Single Point Energy	-2093.83366845
CPCM Dielectric	-0.05647215	Eh
Nuclear Repulsion	3563.58734335	Eh
Dispersion correction	-0.028708365	Eh

Report data

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