butafenacil_CONF101_water

Title:	butafenacil_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364767
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_CONF101_water
Cl	3.330457	-3.532751	0.392792
F	-5.548076	2.344018	-0.748095
F	-6.095956	0.827501	-2.152675
F	-6.490671	0.525728	-0.068074
O	2.941289	0.492033	-1.109764
O	2.764905	2.049470	0.986736
O	-1.643669	0.164150	1.564394
O	-2.017092	-1.770171	-2.506775
O	4.975090	2.421496	0.964257
O	3.982850	-0.651661	0.502405
N	-1.850422	-0.816231	-0.457351
N	-3.550905	0.570285	0.389483
C	3.882174	1.585399	-1.028669
C	-0.588221	-1.452886	-0.251851
C	-4.249589	0.369226	-0.775623
C	-2.309964	-0.009232	0.566629
C	3.266905	2.703694	-1.861142
C	5.242020	1.197952	-1.580388
C	1.815966	-1.337281	-0.196098
C	0.579668	-0.734861	-0.419153
C	-2.510940	-1.057871	-1.653808
C	-3.786701	-0.401399	-1.771561
C	3.961757	2.049768	0.429511
C	-0.548607	-2.786166	0.115655
C	3.037615	-0.494189	-0.228473
C	1.847042	-2.686325	0.163363
C	-4.020241	1.447540	1.468273
C	0.672658	-3.407230	0.307633
C	-5.607682	1.026258	-0.934403
C	2.635836	2.301865	2.402559
C	2.935926	1.056325	3.172625
C	1.985594	0.224393	3.579813
H	2.260486	2.956081	-1.529410
H	3.885381	3.597822	-1.792467
H	3.224020	2.406820	-2.909071
H	5.753952	0.448654	-0.981957
H	5.125322	0.812928	-2.593141
H	5.879811	2.078615	-1.638857
H	0.526157	0.308564	-0.698245
H	-4.341432	-0.559720	-2.682319
H	-1.463099	-3.347681	0.252024
H	-3.870933	2.494101	1.214734
H	-5.062598	1.257931	1.698784
H	-3.453582	1.229538	2.364241
H	0.707231	-4.453100	0.578148
H	1.597733	2.600604	2.532591
H	3.274990	3.134105	2.697728
H	3.978678	0.830426	3.368061
H	2.223103	-0.684966	4.116529
H	0.935814	0.419381	3.390684

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	1.723251
F2	C29	1.332199
F3	C29	1.327442
F4	C29	1.334438
O5	C25	1.326117
O5	C13	1.444746
O6	C30	1.443924
O6	C23	1.320210
O7	C16	1.212248
O8	C21	1.216063
O9	C23	1.204566
O10	C25	1.205176
N11	C14	1.428535
N11	C21	1.387870
N11	C16	1.382375
N12	C27	1.467529
N12	C15	1.373338
N12	C16	1.380998
C13	C18	1.517791
C13	C23	1.532404
C13	C17	1.523861
C14	C24	1.383570
C14	C20	1.381128
C15	C29	1.517010
C15	C22	1.341648
C17	H34	1.089355
C17	H33	1.089323
C17	H35	1.090013
C18	H38	1.088928
C18	H37	1.089739
C18	H36	1.087033
C19	C25	1.484681
C19	C26	1.396459
C19	C20	1.393232
C20	H39	1.081430
C21	C22	1.439579
C22	H40	1.078087
C24	C28	1.383497
C24	H41	1.081754
C26	C28	1.385531
C27	H42	1.087136
C27	H43	1.084249
C27	H44	1.082306
C28	H45	1.080841
C30	H46	1.088031
C30	H47	1.090076
C30	C31	1.494799
C31	H48	1.084692
C31	C32	1.327043
C32	H49	1.082316
C32	H50	1.084356

Solvation input


CPCM Dielectric	-0.05714850Eh
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	-2093.80344182	Eh
Nuclear Repulsion	3601.40336831	Eh
Electronic Energy	-5695.20681013	Eh
One Electron Energy	-10040.26545644	Eh
Two Electron Energy	4345.05864631	Eh
Potential Energy	-4180.61444599	Eh
Kinetic Energy	2086.81100417	Eh
Virial Ratio	2.00335078
Dispersion correction	-0.029510725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.49193	-36.08694	-3.59500
y	16.04335	-14.69180	1.35155
z	9.47157	-9.42162	0.04995
μ [Debye]			9.76303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80344182	Eh
Final Single Point Energy	-2093.83295254
CPCM Dielectric	-0.0571485	Eh
Nuclear Repulsion	3601.40336831	Eh
Dispersion correction	-0.029510725	Eh

Report data

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