butafenacil_CONF299_octanol

Title:	butafenacil_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364915
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_CONF299_octanol
Cl	3.312956	-2.732928	0.608852
F	-7.073793	-0.281537	0.145812
F	-6.328796	1.557827	-0.709796
F	-6.746547	-0.126260	-1.965066
O	3.527726	-0.124976	-0.601635
O	5.389965	2.695324	0.452051
O	-2.411993	-0.528900	1.902277
O	-2.217843	-1.784906	-2.438791
O	4.579224	0.986307	1.647384
O	2.052595	1.383077	0.137033
N	-2.302035	-1.105696	-0.278128
N	-4.226859	-0.088456	0.609668
C	4.580861	0.840027	-0.759461
C	-0.942113	-1.496346	-0.089333
C	-4.838213	-0.259756	-0.606667
C	-2.950195	-0.573278	0.820298
C	4.282784	1.793934	-1.907595
C	5.823349	0.009143	-1.067687
C	1.387973	-0.879275	-0.009152
C	0.047757	-0.540634	-0.177780
C	-2.858659	-1.285688	-1.538265
C	-4.222102	-0.832642	-1.651474
C	4.813007	1.514672	0.593650
C	-0.620326	-2.815926	0.171936
C	2.354687	0.247294	-0.131167
C	1.703127	-2.209046	0.276306
C	-4.871952	0.512070	1.781270
C	0.703155	-3.167705	0.361790
C	-6.261671	0.226539	-0.781104
C	5.763911	3.410927	1.629765
C	4.643895	4.195161	2.224977
C	3.427423	4.352048	1.723262
H	4.016498	1.214835	-2.792440
H	3.473520	2.488868	-1.696757
H	5.169240	2.373383	-2.157539
H	6.033160	-0.711881	-0.277751
H	5.685884	-0.532222	-2.004003
H	6.691189	0.657406	-1.180116
H	-0.219763	0.485938	-0.389957
H	-4.707543	-0.963480	-2.605031
H	-1.394227	-3.568638	0.241440
H	-5.560596	1.295970	1.494498
H	-5.390257	-0.240030	2.372280
H	-4.112101	0.976498	2.398452
H	0.957044	-4.193980	0.586750
H	6.561465	4.085515	1.313566
H	6.195129	2.736032	2.372974
H	4.909241	4.684186	3.156858
H	2.695107	4.955687	2.241902
H	3.103209	3.902099	0.794659

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	1.725279
F2	C29	1.332988
F3	C29	1.334885
F4	C29	1.327154
O5	C13	1.437092
O5	C25	1.317553
O6	C30	1.427912
O6	C23	1.321692
O7	C16	1.209260
O8	C21	1.212770
O9	C23	1.201740
O10	C25	1.205485
N11	C14	1.427459
N11	C21	1.389307
N11	C16	1.382071
N12	C27	1.466093
N12	C15	1.372067
N12	C16	1.381770
C13	C17	1.522170
C13	C18	1.526155
C13	C23	1.529689
C14	C20	1.378786
C14	C24	1.383148
C15	C29	1.514313
C15	C22	1.341422
C17	H35	1.088135
C17	H34	1.087334
C17	H33	1.090511
C18	H36	1.089906
C18	H37	1.090257
C18	H38	1.089051
C19	C26	1.396101
C19	C20	1.392585
C19	C25	1.489490
C20	H39	1.081867
C21	C22	1.441195
C22	H40	1.077981
C24	C28	1.382532
C24	H41	1.081817
C26	C28	1.387904
C27	H44	1.083504
C27	H42	1.082113
C27	H43	1.087928
C28	H45	1.080883
C30	C31	1.491220
C30	H47	1.092608
C30	H46	1.091395
C31	H48	1.085337
C31	C32	1.325193
C32	H49	1.081506
C32	H50	1.081606

Solvation input


CPCM Dielectric	-0.04868297Eh
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	-2093.81489573	Eh
Nuclear Repulsion	3484.37103953	Eh
Electronic Energy	-5578.18593526	Eh
One Electron Energy	-9807.16276530	Eh
Two Electron Energy	4228.97683005	Eh
Potential Energy	-4180.66079926	Eh
Kinetic Energy	2086.84590354	Eh
Virial Ratio	2.00333949
Dispersion correction	-0.027789657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.45304	-47.03053	-0.57750
y	20.88822	-20.12937	0.75885
z	4.90296	-5.26584	-0.36288
μ [Debye]			2.59343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81489573	Eh
Final Single Point Energy	-2093.84268538
CPCM Dielectric	-0.04868297	Eh
Nuclear Repulsion	3484.37103953	Eh
Dispersion correction	-0.027789657	Eh

Report data

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