butafenacil_CONF6_octanol

Title:	butafenacil_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364851
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_CONF6_octanol
Cl	3.485420	-3.275833	-0.598641
F	-6.427273	0.338579	0.939240
F	-5.773004	2.079600	-0.152649
F	-6.550606	0.380370	-1.196726
O	3.898314	-0.448095	0.020570
O	3.362211	1.677370	1.474640
O	-1.461059	-0.054647	1.625874
O	-2.388283	-1.748743	-2.467244
O	4.764308	2.935825	0.263257
O	2.720092	0.889224	-1.321939
N	-1.933714	-0.909251	-0.409519
N	-3.523274	0.369368	0.763071
C	4.949546	0.527984	0.167530
C	-0.622240	-1.470298	-0.455145
C	-4.405664	0.157886	-0.268150
C	-2.258600	-0.186595	0.725202
C	5.762511	0.665289	-1.107377
C	5.817248	0.000433	1.304670
C	1.759715	-1.155350	-0.625736
C	0.466693	-0.640533	-0.625407
C	-2.768818	-1.122164	-1.501268
C	-4.083632	-0.547702	-1.362364
C	4.340492	1.863920	0.606933
C	-0.445756	-2.837083	-0.325701
C	2.843616	-0.141623	-0.708018
C	1.929659	-2.535260	-0.513125
C	-3.853080	1.174772	1.943476
C	0.830391	-3.369674	-0.376556
C	-5.800542	0.746054	-0.164330
C	2.629391	2.816982	1.966861
C	1.548384	3.199758	1.011215
C	0.261499	3.009502	1.274372
H	6.645426	1.275206	-0.921374
H	6.106859	-0.319082	-1.425435
H	5.207388	1.118219	-1.925781
H	6.610674	0.712853	1.528012
H	5.241788	-0.168554	2.214478
H	6.284355	-0.940572	1.012233
H	0.319062	0.426709	-0.729760
H	-4.779377	-0.710797	-2.169858
H	-1.294217	-3.493835	-0.185955
H	-4.616143	0.692480	2.549909
H	-2.961513	1.276574	2.549964
H	-4.170004	2.173326	1.654729
H	0.968035	-4.439452	-0.301073
H	3.311721	3.646276	2.161010
H	2.210273	2.489332	2.916939
H	1.852231	3.649764	0.071514
H	-0.510395	3.301153	0.573527
H	-0.068084	2.567459	2.207486

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	1.725153
F2	C29	1.332927
F3	C29	1.333881
F4	C29	1.327465
O5	C13	1.442018
O5	C25	1.318011
O6	C23	1.320890
O6	C30	1.441535
O7	C16	1.210245
O8	C21	1.212649
O9	C23	1.202794
O10	C25	1.206152
N11	C16	1.383971
N11	C14	1.427172
N11	C21	1.390916
N12	C27	1.466562
N12	C15	1.373591
N12	C16	1.382002
C13	C18	1.524567
C13	C17	1.518273
C13	C23	1.532562
C14	C20	1.379592
C14	C24	1.384198
C15	C22	1.341217
C15	C29	1.517368
C17	H34	1.090286
C17	H33	1.089098
C17	H35	1.087700
C18	H36	1.089472
C18	H37	1.089707
C18	H38	1.090504
C19	C25	1.486356
C19	C26	1.394888
C19	C20	1.391741
C20	H39	1.082446
C21	C22	1.441540
C22	H40	1.078289
C24	C28	1.383760
C24	H41	1.082007
C26	C28	1.386827
C27	H43	1.083090
C27	H44	1.086704
C27	H42	1.087489
C28	H45	1.081235
C30	H46	1.091328
C30	C31	1.492767
C30	H47	1.088881
C31	H48	1.085296
C31	C32	1.327223
C32	H50	1.083849
C32	H49	1.082619

Solvation input


CPCM Dielectric	-0.04488690Eh
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	-2093.81440894	Eh
Nuclear Repulsion	3589.94899715	Eh
Electronic Energy	-5683.76340609	Eh
One Electron Energy	-10017.29600333	Eh
Two Electron Energy	4333.53259724	Eh
Potential Energy	-4180.63956104	Eh
Kinetic Energy	2086.82515210	Eh
Virial Ratio	2.00334923
Dispersion correction	-0.029882275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.59006	-39.39934	-1.80928
y	14.37537	-14.69868	-0.32331
z	12.42272	-10.30972	2.11300
μ [Debye]			7.11830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81440894	Eh
Final Single Point Energy	-2093.84429121
CPCM Dielectric	-0.0448869	Eh
Nuclear Repulsion	3589.94899715	Eh
Dispersion correction	-0.029882275	Eh

Report data

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