butafenacil_CONF816_octanol

Title:	butafenacil_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364786
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_CONF816_octanol
Cl	3.413263	-3.700699	1.029282
F	-5.992019	1.296351	0.696042
F	-5.073516	2.519322	-0.806349
F	-6.042709	0.667227	-1.350786
O	3.308655	-0.213605	-0.924597
O	2.513894	2.045467	0.071476
O	-1.490362	-1.037854	-2.128299
O	-1.949165	-0.793372	2.371337
O	4.611903	2.737144	0.437409
O	3.808326	-0.486229	1.243754
N	-1.725945	-0.930284	0.116911
N	-3.227770	0.175391	-1.314860
C	4.207011	0.904886	-1.090663
C	-0.494420	-1.633367	0.278002
C	-3.981863	0.509002	-0.218617
C	-2.113271	-0.628741	-1.175376
C	3.917344	1.427973	-2.493142
C	5.663465	0.496043	-0.962040
C	1.903233	-1.569766	0.335470
C	0.688577	-0.944708	0.092381
C	-2.389788	-0.529839	1.272383
C	-3.616354	0.187732	1.031307
C	3.823262	1.993876	-0.083132
C	-0.482395	-2.962390	0.663040
C	3.128403	-0.725144	0.281516
C	1.912413	-2.898277	0.740412
C	-3.545235	0.575785	-2.688708
C	0.727259	-3.601506	0.885106
C	-5.283748	1.255937	-0.426036
C	1.937993	2.969090	1.013822
C	0.473758	2.999539	0.734268
C	-0.441769	2.502429	1.556085
H	2.863882	1.673310	-2.629076
H	4.505981	2.324535	-2.686306
H	4.196916	0.678668	-3.235011
H	6.306015	1.313634	-1.286919
H	5.949483	0.225093	0.051283
H	5.860737	-0.352820	-1.617557
H	0.662592	0.095211	-0.204560
H	-4.209786	0.452795	1.891958
H	-1.408358	-3.506536	0.794350
H	-4.039766	1.538285	-2.708859
H	-2.619839	0.690059	-3.242117
H	-4.161485	-0.169917	-3.186319
H	0.741267	-4.641765	1.179438
H	2.381472	3.958500	0.883003
H	2.148104	2.622839	2.027838
H	0.170257	3.461907	-0.200247
H	-1.497051	2.558339	1.319541
H	-0.175726	2.032841	2.495984

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	1.726232
F2	C29	1.327532
F3	C29	1.336030
F4	C29	1.333328
O5	C25	1.322449
O5	C13	1.444176
O6	C23	1.319473
O6	C30	1.439707
O7	C16	1.209732
O8	C21	1.212971
O9	C23	1.202233
O10	C25	1.202197
N11	C14	1.427211
N11	C16	1.382373
N11	C21	1.391459
N12	C15	1.371751
N12	C16	1.381373
N12	C27	1.465796
C13	C23	1.532410
C13	C17	1.524623
C13	C18	1.518208
C14	C24	1.383727
C14	C20	1.381372
C15	C29	1.515203
C15	C22	1.341313
C17	H35	1.090866
C17	H33	1.090161
C17	H34	1.089784
C18	H37	1.087218
C18	H38	1.090499
C18	H36	1.089437
C19	C26	1.388886
C19	C25	1.489073
C19	C20	1.387508
C20	H39	1.081795
C21	C22	1.441350
C22	H40	1.078490
C24	H41	1.082010
C24	C28	1.386018
C26	C28	1.385661
C27	H42	1.082300
C27	H43	1.084287
C27	H44	1.087866
C28	H45	1.081187
C30	H46	1.092117
C30	H47	1.091909
C30	C31	1.490994
C31	H48	1.085917
C31	C32	1.326910
C32	H50	1.083837
C32	H49	1.082912

Solvation input


CPCM Dielectric	-0.04702296Eh
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	-2093.81338282	Eh
Nuclear Repulsion	3638.20777797	Eh
Electronic Energy	-5732.02116078	Eh
One Electron Energy	-10112.93077408	Eh
Two Electron Energy	4380.90961329	Eh
Potential Energy	-4180.64017401	Eh
Kinetic Energy	2086.82679119	Eh
Virial Ratio	2.00334795
Dispersion correction	-0.030927718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.26276	-31.10007	-2.83731
y	14.91550	-14.08282	0.83268
z	-9.61288	7.39557	-2.21731
μ [Debye]			9.39439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81338282	Eh
Final Single Point Energy	-2093.84431053
CPCM Dielectric	-0.04702296	Eh
Nuclear Repulsion	3638.20777797	Eh
Dispersion correction	-0.030927718	Eh

Report data

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