butafenacil_CONF745_water

Title:	butafenacil_CONF745_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364611
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_CONF745_water
Cl	3.400964	-3.922407	0.360936
F	-6.000202	0.705911	-1.859316
F	-6.048866	1.076808	0.248275
F	-4.988245	2.419246	-1.068933
O	3.077061	0.056890	-1.002796
O	2.375387	1.679223	0.889802
O	-1.449245	-0.158142	1.668827
O	-2.104333	-2.154441	-2.342611
O	4.442490	2.510987	1.113629
O	3.917010	-0.931365	0.824378
N	-1.763302	-1.133500	-0.346781
N	-3.231409	0.527785	0.438929
C	3.888905	1.240755	-0.863163
C	-0.523670	-1.822850	-0.184844
C	-4.013620	0.315342	-0.668651
C	-2.111271	-0.247167	0.657024
C	3.359243	2.203521	-1.920952
C	5.362906	0.957826	-1.090448
C	1.878294	-1.721684	-0.105281
C	0.649754	-1.103774	-0.305213
C	-2.490898	-1.359326	-1.508148
C	-3.698116	-0.582477	-1.614118
C	3.624210	1.868488	0.507074
C	-0.491739	-3.179546	0.084220
C	3.083902	-0.855635	-0.041958
C	1.905181	-3.088597	0.163048
C	-3.542843	1.505944	1.488268
C	0.729106	-3.817274	0.236538
C	-5.275525	1.137137	-0.834915
C	1.925682	2.266950	2.125605
C	1.648825	3.722470	1.958532
C	2.196106	4.660317	2.719494
H	3.877279	3.158592	-1.846450
H	3.544098	1.799056	-2.916224
H	2.290098	2.382978	-1.810830
H	5.814672	0.359519	-0.303376
H	5.488024	0.435979	-2.038984
H	5.911244	1.895799	-1.161396
H	0.602892	-0.045600	-0.523343
H	-4.315070	-0.742990	-2.483565
H	-1.407241	-3.747751	0.178378
H	-4.201606	1.080128	2.241180
H	-2.619850	1.812052	1.965156
H	-3.985173	2.399949	1.068236
H	0.759274	-4.880933	0.426599
H	2.644628	2.076702	2.923814
H	1.009079	1.722627	2.353589
H	0.933378	3.990737	1.187564
H	1.940239	5.704706	2.598649
H	2.910691	4.418691	3.497386

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	1.723881
F2	C29	1.326842
F3	C29	1.332290
F4	C29	1.334578
O5	C13	1.442264
O5	C25	1.325126
O6	C23	1.319796
O6	C30	1.440440
O7	C16	1.212415
O8	C21	1.215717
O9	C23	1.204282
O10	C25	1.204301
N11	C14	1.427625
N11	C21	1.388944
N11	C16	1.383580
N12	C27	1.467957
N12	C15	1.372487
N12	C16	1.379429
C13	C23	1.530249
C13	C18	1.518020
C13	C17	1.525247
C14	C24	1.383488
C14	C20	1.381479
C15	C29	1.515056
C15	C22	1.341465
C17	H33	1.089070
C17	H35	1.089680
C17	H34	1.090105
C18	H37	1.089816
C18	H36	1.086989
C18	H38	1.088807
C19	C25	1.485780
C19	C26	1.393260
C19	C20	1.389639
C20	H39	1.081438
C21	C22	1.439479
C22	H40	1.078116
C24	C28	1.385771
C24	H41	1.081604
C26	C28	1.385469
C27	H43	1.083070
C27	H44	1.082279
C27	H42	1.087274
C28	H45	1.080927
C30	H47	1.090149
C30	C31	1.491007
C30	H46	1.090970
C31	C32	1.325947
C31	H48	1.085460
C32	H50	1.083573
C32	H49	1.082044

Solvation input


CPCM Dielectric	-0.05808572Eh
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	-2093.80377267	Eh
Nuclear Repulsion	3587.37972098	Eh
Electronic Energy	-5681.18349365	Eh
One Electron Energy	-10011.47911603	Eh
Two Electron Energy	4330.29562238	Eh
Potential Energy	-4180.63289235	Eh
Kinetic Energy	2086.82911968	Eh
Virial Ratio	2.00334223
Dispersion correction	-0.028595738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.96652	-34.21444	-3.24792
y	23.79630	-22.12007	1.67623
z	7.13285	-7.45361	-0.32076
μ [Debye]			9.32588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80377267	Eh
Final Single Point Energy	-2093.83236841
CPCM Dielectric	-0.05808572	Eh
Nuclear Repulsion	3587.37972098	Eh
Dispersion correction	-0.028595738	Eh

Report data

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