butafenacil_CONF717_octanol

Title:	butafenacil_CONF717_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364814
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_CONF717_octanol
Cl	3.213811	-2.661708	-2.047227
F	-6.802943	0.383969	0.202730
F	-6.588373	-0.981438	1.833000
F	-5.912672	1.041254	2.055652
O	2.479218	0.217676	1.106435
O	5.155140	2.398553	0.663527
O	-2.102432	0.796058	-1.430067
O	-2.247691	-2.988221	1.050165
O	3.030136	2.731782	0.051382
O	3.681562	-0.076262	-0.749798
N	-2.161024	-1.074763	-0.166209
N	-3.931660	0.475164	-0.121024
C	3.501961	1.045375	1.698023
C	-0.858295	-1.420941	-0.635723
C	-4.618830	-0.379835	0.703431
C	-2.698289	0.112665	-0.629618
C	4.666676	0.187268	2.164935
C	2.826061	1.724328	2.882256
C	1.527272	-1.078456	-0.582861
C	0.246015	-0.753730	-0.142687
C	-2.791893	-1.962802	0.698583
C	-4.109917	-1.551922	1.111353
C	3.863433	2.138938	0.686024
C	-0.708311	-2.438858	-1.560916
C	2.685318	-0.277680	-0.105068
C	1.669715	-2.119791	-1.503439
C	-4.456558	1.763018	-0.586470
C	0.558989	-2.797135	-1.982095
C	-5.994715	0.022161	1.197511
C	5.630760	3.381849	-0.274900
C	5.656483	2.831427	-1.661907
C	5.067302	3.420149	-2.693237
H	4.287950	-0.611668	2.803463
H	5.228625	-0.263264	1.349423
H	5.356905	0.778992	2.764813
H	1.937544	2.276864	2.577666
H	2.538399	0.983466	3.628588
H	3.517193	2.422619	3.354380
H	0.106855	0.039281	0.579510
H	-4.651939	-2.219194	1.762088
H	-1.571053	-2.960337	-1.954006
H	-3.623051	2.410958	-0.830684
H	-5.072206	1.639265	-1.475125
H	-5.021205	2.259884	0.193229
H	0.680822	-3.606831	-2.688064
H	6.640896	3.606695	0.068164
H	5.039284	4.296792	-0.210475
H	6.223029	1.916585	-1.806887
H	5.144601	3.012872	-3.693217
H	4.494336	4.333343	-2.581997

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	1.724416
F2	C29	1.331813
F3	C29	1.327963
F4	C29	1.334799
O5	C13	1.442590
O5	C25	1.324988
O6	C23	1.317730
O6	C30	1.440045
O7	C16	1.209459
O8	C21	1.212951
O9	C23	1.203586
O10	C25	1.203640
N11	C21	1.390854
N11	C14	1.427370
N11	C16	1.383252
N12	C27	1.466535
N12	C16	1.382490
N12	C15	1.372207
C13	C23	1.533194
C13	C18	1.523229
C13	C17	1.520170
C14	C20	1.381215
C14	C24	1.383702
C15	C29	1.516171
C15	C22	1.341335
C17	H33	1.090619
C17	H35	1.089223
C17	H34	1.088037
C18	H37	1.090246
C18	H38	1.090034
C18	H36	1.089740
C19	C26	1.397187
C19	C20	1.393133
C19	C25	1.486808
C20	H39	1.081573
C21	C22	1.440968
C22	H40	1.078191
C24	C28	1.382680
C24	H41	1.082028
C26	C28	1.386225
C27	H44	1.083343
C27	H42	1.083605
C27	H43	1.088138
C28	H45	1.081130
C30	H47	1.091382
C30	C31	1.492453
C30	H46	1.090240
C31	C32	1.325658
C31	H48	1.085785
C32	H49	1.082502
C32	H50	1.083784

Solvation input


CPCM Dielectric	-0.04861851Eh
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	-2093.81487132	Eh
Nuclear Repulsion	3499.49479508	Eh
Electronic Energy	-5593.30966639	Eh
One Electron Energy	-9837.40577882	Eh
Two Electron Energy	4244.09611243	Eh
Potential Energy	-4180.63605559	Eh
Kinetic Energy	2086.82118428	Eh
Virial Ratio	2.00335136
Dispersion correction	-0.026960955	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.19040	-44.47783	-1.28742
y	22.32925	-21.27354	1.05571
z	2.52987	-1.40938	1.12049
μ [Debye]			5.10102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81487132	Eh
Final Single Point Energy	-2093.84183227
CPCM Dielectric	-0.04861851	Eh
Nuclear Repulsion	3499.49479508	Eh
Dispersion correction	-0.026960955	Eh

Report data

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