butafenacil_CONF445_water

Title:	butafenacil_CONF445_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364690
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_CONF445_water
Cl	3.261621	-2.341006	0.803285
F	-7.152631	-0.449831	0.144851
F	-6.670025	1.223115	-1.130661
F	-6.934773	-0.729647	-1.968010
O	3.432424	0.088093	-0.752185
O	4.520444	1.282659	1.366056
O	-2.482711	0.015482	1.692556
O	-2.263015	-1.968054	-2.369583
O	4.935237	3.122456	0.160504
O	1.988825	1.650797	-0.074741
N	-2.372293	-0.956535	-0.344782
N	-4.342025	0.092972	0.390787
C	4.485723	1.046537	-0.983460
C	-1.004451	-1.281612	-0.095566
C	-4.970244	-0.363744	-0.740423
C	-3.035363	-0.265149	0.651003
C	4.215469	1.843803	-2.246444
C	5.753614	0.212833	-1.128627
C	1.311144	-0.617585	-0.055259
C	-0.030698	-0.322181	-0.282224
C	-2.931034	-1.375290	-1.544665
C	-4.328870	-1.063002	-1.689057
C	4.649881	1.954443	0.237118
C	-0.664084	-2.553049	0.332042
C	2.272044	0.494620	-0.282669
C	1.646223	-1.897585	0.390950
C	-4.991376	0.893051	1.434790
C	0.661729	-2.856717	0.581106
C	-6.446481	-0.075461	-0.921996
C	4.647514	2.004218	2.605781
C	6.074114	2.282181	2.940673
C	6.530922	3.494817	3.221927
H	4.045875	1.158872	-3.076757
H	3.354812	2.503920	-2.161138
H	5.084373	2.450173	-2.496761
H	6.613036	0.867552	-1.266577
H	5.933994	-0.411498	-0.254424
H	5.678175	-0.429869	-2.005679
H	-0.310549	0.667028	-0.620224
H	-4.825557	-1.417295	-2.577944
H	-1.425790	-3.305891	0.485017
H	-5.383188	0.260384	2.228128
H	-4.263253	1.577636	1.854731
H	-5.784954	1.502808	1.023987
H	0.927699	-3.842554	0.935588
H	4.204040	1.336919	3.344484
H	4.053618	2.919223	2.575698
H	6.735949	1.423052	2.987294
H	7.560951	3.656699	3.511117
H	5.891201	4.368621	3.182614

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	1.725153
F2	C29	1.333028
F3	C29	1.334096
F4	C29	1.326851
O5	C25	1.316127
O5	C13	1.442755
O6	C23	1.320056
O6	C30	1.440039
O7	C16	1.212027
O8	C21	1.215775
O9	C23	1.204804
O10	C25	1.208384
N11	C14	1.427857
N11	C21	1.388260
N11	C16	1.381761
N12	C16	1.379612
N12	C15	1.372182
N12	C27	1.466876
C13	C18	1.524363
C13	C23	1.530050
C13	C17	1.517827
C14	C24	1.383926
C14	C20	1.379690
C15	C29	1.515042
C15	C22	1.341726
C17	H34	1.088008
C17	H35	1.088732
C17	H33	1.089639
C18	H38	1.089944
C18	H36	1.089171
C18	H37	1.089292
C19	C26	1.396345
C19	C20	1.392593
C19	C25	1.487294
C20	H39	1.082171
C21	C22	1.439555
C22	H40	1.078119
C24	C28	1.382761
C24	H41	1.081836
C26	C28	1.387560
C27	H43	1.084053
C27	H44	1.081817
C27	H42	1.087736
C28	H45	1.080866
C30	H47	1.091261
C30	C31	1.491511
C30	H46	1.089789
C31	C32	1.325995
C31	H48	1.085496
C32	H49	1.082033
C32	H50	1.083661

Solvation input


CPCM Dielectric	-0.05833327Eh
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	-2093.80551722	Eh
Nuclear Repulsion	3477.22572689	Eh
Electronic Energy	-5571.03124411	Eh
One Electron Energy	-9792.19386297	Eh
Two Electron Energy	4221.16261886	Eh
Potential Energy	-4180.62867100	Eh
Kinetic Energy	2086.82315379	Eh
Virial Ratio	2.00334593
Dispersion correction	-0.027417671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.86504	-52.35158	-1.48654
y	17.31319	-18.28066	-0.96748
z	8.57719	-7.86717	0.71002
μ [Debye]			4.85606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80551722	Eh
Final Single Point Energy	-2093.83293489
CPCM Dielectric	-0.05833327	Eh
Nuclear Repulsion	3477.22572689	Eh
Dispersion correction	-0.027417671	Eh

Report data

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