butafenacil_CONF45_octanol

Title:	butafenacil_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364879
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_CONF45_octanol
Cl	3.262620	-3.042557	1.939040
F	-5.744841	2.176216	-0.541964
F	-5.898156	0.798860	-2.170672
F	-6.556973	0.222312	-0.197646
O	2.985424	-0.169339	-1.249441
O	2.800136	2.163229	-0.119913
O	-2.278343	-2.488733	-1.032396
O	-1.334052	1.295379	1.266333
O	4.995634	2.543561	-0.355491
O	4.037140	-0.445625	0.702734
N	-1.823751	-0.618074	0.145219
N	-3.897436	-0.894844	-0.934597
C	3.927669	0.831025	-1.692518
C	-0.584531	-1.199649	0.551618
C	-4.239495	0.372357	-0.533695
C	-2.646409	-1.404932	-0.641876
C	3.317197	1.419986	-2.958790
C	5.292944	0.235061	-1.986248
C	1.820719	-1.262498	0.453209
C	0.603874	-0.738044	0.020983
C	-2.119277	0.666998	0.587912
C	-3.413216	1.152082	0.178811
C	3.996664	1.933469	-0.629829
C	-0.584756	-2.207048	1.501337
C	3.076547	-0.612256	-0.002181
C	1.809286	-2.288375	1.399147
C	-4.778449	-1.753886	-1.731806
C	0.612511	-2.765945	1.909094
C	-5.621804	0.895892	-0.871132
C	2.661847	3.047619	1.010661
C	3.062826	2.347290	2.269278
C	2.184916	1.751101	3.065690
H	3.274597	0.661913	-3.741554
H	2.310429	1.801615	-2.790780
H	3.937174	2.239250	-3.322258
H	5.183984	-0.594829	-2.684974
H	5.927442	0.980938	-2.463513
H	5.806620	-0.125488	-1.098571
H	0.586342	0.053114	-0.716397
H	-3.688470	2.145470	0.494954
H	-1.513661	-2.563300	1.926961
H	-4.796115	-1.442307	-2.773237
H	-4.403666	-2.768533	-1.687413
H	-5.783108	-1.767037	-1.323481
H	0.611717	-3.567229	2.634954
H	1.603335	3.301569	1.026411
H	3.234167	3.961688	0.847333
H	4.121225	2.310221	2.503978
H	2.499863	1.228461	3.959957
H	1.121478	1.758513	2.855100

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	1.724081
F2	C29	1.327674
F3	C29	1.332137
F4	C29	1.334854
O5	C13	1.443908
O5	C25	1.326701
O6	C30	1.442036
O6	C23	1.320789
O7	C16	1.209381
O8	C21	1.213135
O9	C23	1.202254
O10	C25	1.203084
N11	C21	1.390943
N11	C16	1.383991
N11	C14	1.427955
N12	C16	1.382369
N12	C27	1.466178
N12	C15	1.372416
C13	C18	1.518363
C13	C17	1.524138
C13	C23	1.532792
C14	C20	1.380927
C14	C24	1.384492
C15	C29	1.516157
C15	C22	1.341034
C17	H35	1.089805
C17	H34	1.089702
C17	H33	1.090509
C18	H38	1.087120
C18	H36	1.090325
C18	H37	1.089359
C19	C25	1.485698
C19	C26	1.395476
C19	C20	1.393766
C20	H39	1.081650
C21	C22	1.441162
C22	H40	1.078207
C24	H41	1.082098
C24	C28	1.382780
C26	C28	1.385781
C27	H43	1.082563
C27	H42	1.087185
C27	H44	1.084547
C28	H45	1.081170
C30	H46	1.088663
C30	C31	1.495113
C30	H47	1.090756
C31	H48	1.084743
C31	C32	1.326815
C32	H49	1.082616
C32	H50	1.084114

Solvation input


CPCM Dielectric	-0.04471826Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81190945	Eh
Nuclear Repulsion	3604.18015905	Eh
Electronic Energy	-5697.99206850	Eh
One Electron Energy	-10045.93361761	Eh
Two Electron Energy	4347.94154911	Eh
Potential Energy	-4180.64059234	Eh
Kinetic Energy	2086.82868289	Eh
Virial Ratio	2.00334633
Dispersion correction	-0.030052477	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.68679	-35.33774	-3.65095
y	8.54891	-8.79345	-0.24454
z	-6.04996	4.69696	-1.35300
μ [Debye]			9.91622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81190945	Eh
Final Single Point Energy	-2093.84196193
CPCM Dielectric	-0.04471826	Eh
Nuclear Repulsion	3604.18015905	Eh
Dispersion correction	-0.030052477	Eh

Report data

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