butafenacil_CONF853_octanol

Title:	butafenacil_CONF853_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364777
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_CONF853_octanol
Cl	3.212604	-2.350331	-1.479584
F	-6.974046	0.767053	-0.582511
F	-7.274323	-1.218790	0.158994
F	-6.669581	0.362486	1.499067
O	3.357978	-0.298019	0.524356
O	5.093270	2.756816	0.485068
O	-2.401608	-2.229300	1.444419
O	-2.477898	0.245156	-2.339051
O	4.541148	1.438931	-1.229632
O	1.948973	1.411571	0.244763
N	-2.452385	-1.004171	-0.447947
N	-4.387816	-1.292467	0.854427
C	4.419481	0.545763	1.003181
C	-1.076715	-1.321438	-0.660842
C	-5.051192	-0.452635	-0.006002
C	-3.043196	-1.552081	0.674035
C	5.654004	-0.350126	1.015869
C	4.115555	1.058603	2.401765
C	1.252798	-0.757787	-0.397507
C	-0.096428	-0.465991	-0.203986
C	-3.079851	-0.183520	-1.377619
C	-4.463340	0.093984	-1.080535
C	4.660515	1.633548	-0.047722
C	-0.738068	-2.478186	-1.341060
C	2.217217	0.240106	0.142751
C	1.586304	-1.922643	-1.093374
C	-4.998765	-1.890461	2.045764
C	0.593894	-2.772518	-1.561911
C	-6.506241	-0.133421	0.272290
C	5.412287	3.838406	-0.412244
C	5.771926	5.016420	0.423616
C	6.910333	5.682926	0.290338
H	6.527982	0.221732	1.326482
H	5.518294	-1.166731	1.725559
H	5.853887	-0.774228	0.032104
H	4.995785	1.536418	2.829233
H	3.294914	1.772152	2.432250
H	3.862303	0.215162	3.044951
H	-0.377621	0.436802	0.322573
H	-4.990529	0.748802	-1.755956
H	-1.506971	-3.146385	-1.706151
H	-6.018779	-2.198486	1.850846
H	-4.446170	-2.784587	2.308133
H	-4.968711	-1.203722	2.889257
H	0.862280	-3.666174	-2.107954
H	4.536908	4.058041	-1.029415
H	6.233517	3.548827	-1.071034
H	5.025387	5.348718	1.138764
H	7.120534	6.563799	0.883055
H	7.671878	5.378181	-0.418219

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	1.725377
F2	C29	1.326793
F3	C29	1.334471
F4	C29	1.333261
O5	C13	1.438065
O5	C25	1.317777
O6	C30	1.441103
O6	C23	1.316386
O7	C16	1.209856
O8	C21	1.212626
O9	C23	1.203759
O10	C25	1.206106
N11	C21	1.389774
N11	C16	1.381342
N11	C14	1.427743
N12	C16	1.381283
N12	C27	1.466335
N12	C15	1.373217
C13	C18	1.520333
C13	C17	1.525393
C13	C23	1.531591
C14	C24	1.383996
C14	C20	1.378938
C15	C29	1.515425
C15	C22	1.341262
C17	H34	1.090376
C17	H33	1.089651
C17	H35	1.089775
C18	H36	1.088963
C18	H38	1.090513
C18	H37	1.087903
C19	C26	1.397264
C19	C20	1.393918
C19	C25	1.489219
C20	H39	1.082298
C21	C22	1.441981
C22	H40	1.078382
C24	C28	1.381857
C24	H41	1.082124
C26	C28	1.388053
C27	H44	1.088115
C27	H43	1.083356
C27	H42	1.083190
C28	H45	1.081118
C30	H47	1.091915
C30	H46	1.093356
C30	C31	1.488529
C31	C32	1.325882
C31	H48	1.085900
C32	H49	1.082329
C32	H50	1.083916

Solvation input


CPCM Dielectric	-0.04773577Eh
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	-2093.81548140	Eh
Nuclear Repulsion	3435.36838803	Eh
Electronic Energy	-5529.18386942	Eh
One Electron Energy	-9708.89819673	Eh
Two Electron Energy	4179.71432731	Eh
Potential Energy	-4180.64254236	Eh
Kinetic Energy	2086.82706096	Eh
Virial Ratio	2.00334883
Dispersion correction	-0.026488999	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.39074	-53.28828	-0.89755
y	17.32287	-17.84244	-0.51957
z	13.60399	-11.68642	1.91757
μ [Debye]			5.54125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8154814	Eh
Final Single Point Energy	-2093.8419704
CPCM Dielectric	-0.04773577	Eh
Nuclear Repulsion	3435.36838803	Eh
Dispersion correction	-0.026488999	Eh

Report data

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