butafenacil_CONF583_water

Title:	butafenacil_CONF583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364659
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_CONF583_water
Cl	3.211271	-3.409774	0.456576
F	-6.164914	0.909582	-2.269139
F	-6.856459	-0.281179	-0.629446
F	-6.158073	1.733443	-0.293001
O	2.693435	0.601327	-1.029623
O	3.189829	2.325211	0.959857
O	-2.329434	-0.639834	1.826471
O	-1.715916	-0.984720	-2.641599
O	5.372292	2.276761	0.458017
O	3.832188	-0.539809	0.514055
N	-2.047369	-0.854362	-0.403306
N	-4.095778	-0.128296	0.490974
C	3.764462	1.555154	-1.194840
C	-0.764350	-1.436755	-0.171324
C	-4.538390	0.091747	-0.789794
C	-2.797392	-0.540258	0.713265
C	3.147618	2.718003	-1.961710
C	4.911934	0.943375	-1.978613
C	1.632598	-1.240759	-0.077496
C	0.377870	-0.670236	-0.284616
C	-2.451855	-0.687841	-1.720719
C	-3.779954	-0.151321	-1.869216
C	4.220800	2.064340	0.174931
C	-0.682107	-2.783956	0.135036
C	2.841723	-0.381534	-0.154127
C	1.706615	-2.599369	0.236803
C	-4.892961	0.134105	1.693751
C	0.555482	-3.365548	0.335937
C	-5.942838	0.620852	-0.993347
C	3.451355	2.743611	2.313715
C	3.792989	1.570543	3.170585
C	4.916742	1.477501	3.867493
H	2.273162	3.124537	-1.455147
H	3.880074	3.516369	-2.075139
H	2.851613	2.392159	-2.958851
H	5.432008	0.156097	-1.437176
H	4.532639	0.528404	-2.911998
H	5.637740	1.713225	-2.235064
H	0.291407	0.382071	-0.517854
H	-4.132910	0.023022	-2.872883
H	-1.578506	-3.384494	0.212697
H	-5.940504	-0.077724	1.522834
H	-4.567911	-0.535218	2.480237
H	-4.771104	1.160611	2.031021
H	0.624332	-4.419420	0.565098
H	2.516592	3.198970	2.637698
H	4.229341	3.507224	2.339288
H	3.048567	0.782811	3.223026
H	5.114644	0.626328	4.505398
H	5.675853	2.249563	3.835088

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	1.723092
F2	C29	1.326774
F3	C29	1.334461
F4	C29	1.332167
O5	C13	1.443669
O5	C25	1.324575
O6	C30	1.440967
O6	C23	1.321765
O7	C16	1.211663
O8	C21	1.215633
O9	C23	1.204655
O10	C25	1.205213
N11	C14	1.427983
N11	C21	1.388134
N11	C16	1.381277
N12	C27	1.466638
N12	C15	1.372840
N12	C16	1.380193
C13	C18	1.518310
C13	C17	1.523418
C13	C23	1.530943
C14	C24	1.384042
C14	C20	1.380237
C15	C22	1.341439
C15	C29	1.514549
C17	H34	1.089379
C17	H33	1.089288
C17	H35	1.089992
C18	H38	1.088683
C18	H37	1.089621
C18	H36	1.087859
C19	C26	1.396454
C19	C20	1.393821
C19	C25	1.485302
C20	H39	1.081307
C21	C22	1.440053
C22	H40	1.078110
C24	H41	1.081762
C24	C28	1.382113
C26	C28	1.386350
C27	H43	1.082687
C27	H44	1.087343
C27	H42	1.082326
C28	H45	1.080695
C30	H47	1.090422
C30	H46	1.089082
C30	C31	1.492323
C31	H48	1.085097
C31	C32	1.325579
C32	H49	1.081935
C32	H50	1.083226

Solvation input


CPCM Dielectric	-0.06076119Eh
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	-2093.80616979	Eh
Nuclear Repulsion	3526.55935793	Eh
Electronic Energy	-5620.36552772	Eh
One Electron Energy	-9890.73149537	Eh
Two Electron Energy	4270.36596765	Eh
Potential Energy	-4180.63902644	Eh
Kinetic Energy	2086.83285665	Eh
Virial Ratio	2.00334158
Dispersion correction	-0.027592986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.71844	-41.51299	-3.79455
y	17.13545	-16.22198	0.91347
z	9.28308	-9.11494	0.16814
μ [Debye]			9.92973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80616979	Eh
Final Single Point Energy	-2093.83376278
CPCM Dielectric	-0.06076119	Eh
Nuclear Repulsion	3526.55935793	Eh
Dispersion correction	-0.027592986	Eh

Report data

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