butafenacil_CONF455_water

Title:	butafenacil_CONF455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364687
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_CONF455_water
Cl	3.282589	-2.632946	-1.071345
F	-7.088992	-0.447407	0.260252
F	-6.348311	1.330227	1.232371
F	-6.638090	1.303647	-0.887554
O	2.269015	1.216198	0.409078
O	4.739082	0.842027	1.308080
O	-2.336980	-1.701267	1.671096
O	-2.199227	0.175156	-2.442143
O	5.494443	2.561592	0.090425
O	3.423885	0.371760	-1.308299
N	-2.280098	-0.759748	-0.377867
N	-4.220740	-0.646685	0.941946
C	3.127479	2.371136	0.508643
C	-0.933431	-1.208515	-0.526722
C	-4.814144	0.086162	-0.057022
C	-2.915238	-1.075504	0.808707
C	2.765421	3.017964	1.840797
C	2.877267	3.334094	-0.638475
C	1.416552	-0.697211	-0.597131
C	0.097666	-0.299322	-0.397847
C	-2.836211	-0.044012	-1.429852
C	-4.187121	0.393498	-1.201971
C	4.589792	1.930493	0.575408
C	-0.671234	-2.534119	-0.824971
C	2.487198	0.331697	-0.551416
C	1.674228	-2.037236	-0.886467
C	-4.914364	-1.007321	2.183720
C	0.637752	-2.951843	-0.987328
C	-6.236380	0.570322	0.143393
C	6.066618	0.307275	1.469856
C	6.536462	-0.377808	0.230891
C	7.686857	-0.096360	-0.365257
H	3.412232	3.875012	2.023402
H	1.735992	3.375245	1.812727
H	2.870914	2.324426	2.674274
H	3.200504	2.951059	-1.604024
H	1.812440	3.559897	-0.693204
H	3.399922	4.271706	-0.455299
H	-0.128148	0.733172	-0.166509
H	-4.658888	0.968079	-1.982573
H	-1.478813	-3.246512	-0.928494
H	-5.153945	-0.125638	2.769607
H	-5.810680	-1.582142	1.974259
H	-4.259056	-1.630249	2.777273
H	0.847607	-3.990996	-1.199067
H	5.964204	-0.405864	2.286989
H	6.758286	1.089179	1.787208
H	5.900252	-1.167071	-0.155300
H	8.022652	-0.648396	-1.233137
H	8.344571	0.681982	0.002777

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	1.725073
F2	C29	1.332807
F3	C29	1.332613
F4	C29	1.327399
O5	C13	1.442482
O5	C25	1.323818
O6	C30	1.440307
O6	C23	1.320551
O7	C16	1.212302
O8	C21	1.215943
O9	C23	1.204943
O10	C25	1.204931
N11	C16	1.382412
N11	C14	1.427257
N11	C21	1.388601
N12	C15	1.373729
N12	C16	1.380570
N12	C27	1.467370
C13	C23	1.528719
C13	C17	1.524502
C13	C18	1.518477
C14	C24	1.383808
C14	C20	1.380725
C15	C29	1.515695
C15	C22	1.341090
C17	H35	1.089407
C17	H34	1.090028
C17	H33	1.089147
C18	H36	1.087880
C18	H37	1.089880
C18	H38	1.088962
C19	C26	1.394912
C19	C20	1.391938
C19	C25	1.485606
C20	H39	1.081921
C21	C22	1.438159
C22	H40	1.077983
C24	C28	1.383581
C24	H41	1.081852
C26	C28	1.385988
C27	H44	1.081560
C27	H43	1.085208
C27	H42	1.085370
C28	H45	1.081070
C30	H47	1.091096
C30	C31	1.491686
C30	H46	1.089386
C31	H48	1.084824
C31	C32	1.325901
C32	H50	1.083445
C32	H49	1.081997

Solvation input


CPCM Dielectric	-0.06063062Eh
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	-2093.80589095	Eh
Nuclear Repulsion	3505.12790978	Eh
Electronic Energy	-5598.93380072	Eh
One Electron Energy	-9847.85546586	Eh
Two Electron Energy	4248.92166513	Eh
Potential Energy	-4180.63731790	Eh
Kinetic Energy	2086.83142695	Eh
Virial Ratio	2.00334213
Dispersion correction	-0.027851617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.02053	-46.18400	-3.16347
y	12.03197	-12.36385	-0.33187
z	10.55374	-8.21095	2.34279
μ [Debye]			10.04134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80589095	Eh
Final Single Point Energy	-2093.83374256
CPCM Dielectric	-0.06063062	Eh
Nuclear Repulsion	3505.12790978	Eh
Dispersion correction	-0.027851617	Eh

Report data

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