butafenacil_CONF798_water

Title:	butafenacil_CONF798_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364602
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_CONF798_water
Cl	3.389446	-3.628894	0.291087
F	-5.543858	2.215952	-0.244389
F	-5.952488	1.053613	-1.993313
F	-6.481033	0.278285	-0.067346
O	3.019787	0.356390	-0.989483
O	3.136866	2.156193	0.950121
O	-2.061566	-0.932588	1.859113
O	-1.558860	-0.912671	-2.637840
O	5.351106	2.351083	0.716314
O	3.946871	-0.682646	0.762326
N	-1.811264	-0.904367	-0.385356
N	-3.692451	0.067131	0.632763
C	4.064511	1.347836	-1.061129
C	-0.553158	-1.560887	-0.229039
C	-4.196103	0.320488	-0.618606
C	-2.500227	-0.611120	0.775691
C	3.524731	2.420893	-2.000189
C	5.345339	0.747324	-1.611831
C	1.842259	-1.421503	-0.081964
C	0.605204	-0.810616	-0.261084
C	-2.241674	-0.622285	-1.674490
C	-3.532765	0.010780	-1.742373
C	4.277528	1.982187	0.312512
C	-0.500434	-2.933250	-0.057548
C	3.059147	-0.568688	-0.044054
C	1.888300	-2.801214	0.107382
C	-4.392413	0.386254	1.882292
C	0.725000	-3.555397	0.103955
C	-5.557247	0.973420	-0.729589
C	3.164153	2.747419	2.248406
C	1.787347	2.772960	2.812212
C	0.676602	2.331716	2.237425
H	3.390213	2.005842	-2.999075
H	2.571023	2.821179	-1.657947
H	4.235927	3.242619	-2.072621
H	6.065447	1.536285	-1.821720
H	5.812134	0.034058	-0.936091
H	5.130653	0.243067	-2.553700
H	0.542342	0.259705	-0.404038
H	-3.932300	0.217155	-2.722082
H	-1.407634	-3.522332	-0.049453
H	-4.968939	1.296377	1.787233
H	-5.038186	-0.432716	2.189106
H	-3.658490	0.565582	2.657825
H	0.772270	-4.627997	0.228870
H	3.563986	3.763821	2.189941
H	3.825654	2.177467	2.907249
H	1.741324	3.209333	3.804356
H	-0.271463	2.404455	2.753205
H	0.652191	1.888334	1.250948

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	1.724019
F2	C29	1.333973
F3	C29	1.326516
F4	C29	1.332351
O5	C13	1.442063
O5	C25	1.323312
O6	C23	1.318307
O6	C30	1.426827
O7	C16	1.212258
O8	C21	1.215978
O9	C23	1.204869
O10	C25	1.204695
N11	C21	1.388052
N11	C14	1.427685
N11	C16	1.381555
N12	C16	1.379076
N12	C15	1.372508
N12	C27	1.467348
C13	C23	1.527962
C13	C18	1.518028
C13	C17	1.524679
C14	C24	1.384041
C14	C20	1.380484
C15	C29	1.513721
C15	C22	1.341189
C17	H35	1.089165
C17	H34	1.089457
C17	H33	1.090016
C18	H36	1.088608
C18	H37	1.087782
C18	H38	1.089717
C19	C25	1.486455
C19	C26	1.393404
C19	C20	1.391248
C20	H39	1.081654
C21	C22	1.439547
C22	H40	1.077984
C24	C28	1.383777
C24	H41	1.081709
C26	C28	1.386388
C27	H44	1.082706
C27	H42	1.081546
C27	H43	1.087138
C28	H45	1.080883
C30	H46	1.093781
C30	H47	1.093848
C30	C31	1.487993
C31	H48	1.084845
C31	C32	1.326209
C32	H50	1.081813
C32	H49	1.081733

Solvation input


CPCM Dielectric	-0.06031941Eh
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	-2093.80730106	Eh
Nuclear Repulsion	3577.32377769	Eh
Electronic Energy	-5671.13107875	Eh
One Electron Energy	-9991.51470517	Eh
Two Electron Energy	4320.38362643	Eh
Potential Energy	-4180.63929465	Eh
Kinetic Energy	2086.83199359	Eh
Virial Ratio	2.00334253
Dispersion correction	-0.028843723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.10271	-33.52904	-3.42633
y	17.76162	-16.53972	1.22190
z	6.30931	-6.35009	-0.04078
μ [Debye]			9.24684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80730106	Eh
Final Single Point Energy	-2093.83614478
CPCM Dielectric	-0.06031941	Eh
Nuclear Repulsion	3577.32377769	Eh
Dispersion correction	-0.028843723	Eh

Report data

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