butafenacil_CONF381_octanol

Title:	butafenacil_CONF381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364895
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_CONF381_octanol
Cl	3.253941	-2.246434	0.395802
F	-6.767261	0.592563	-1.987917
F	-7.265821	-1.049975	-0.707301
F	-6.981400	0.926731	0.113426
O	3.226840	0.413020	-0.884115
O	4.754914	0.981942	1.187488
O	-2.817363	-1.253774	1.885642
O	-2.044485	-0.329123	-2.475523
O	5.251005	3.013156	0.386050
O	2.021421	1.750392	0.444772
N	-2.437142	-0.795743	-0.291028
N	-4.610648	-0.688463	0.602590
C	4.266748	1.387184	-1.087750
C	-1.060256	-1.128306	-0.111153
C	-5.055919	-0.242897	-0.617637
C	-3.263902	-0.929177	0.809383
C	3.785508	2.515894	-1.985041
C	5.401043	0.611307	-1.751034
C	1.244070	-0.443354	-0.016904
C	-0.107502	-0.128347	-0.112556
C	-2.838008	-0.395514	-1.561300
C	-4.240362	-0.081152	-1.669471
C	4.789152	1.910618	0.250383
C	-0.685408	-2.454186	0.021286
C	2.202656	0.692680	-0.102622
C	1.612064	-1.778203	0.147452
C	-5.505153	-0.939359	1.736210
C	0.650485	-2.776152	0.174686
C	-6.531396	0.060727	-0.794575
C	5.312336	1.287971	2.477251
C	6.791117	1.090295	2.472025
C	7.660259	2.037048	2.797478
H	4.628016	3.129671	-2.299426
H	3.332632	2.098166	-2.884316
H	3.058201	3.164966	-1.501936
H	6.250566	1.269584	-1.928333
H	5.737921	-0.223039	-1.135691
H	5.073432	0.218868	-2.714252
H	-0.409630	0.906311	-0.213602
H	-4.592483	0.271872	-2.625293
H	-1.428805	-3.240436	0.010714
H	-5.932458	-0.016912	2.118837
H	-6.290848	-1.636782	1.459431
H	-4.931403	-1.394199	2.533469
H	0.944518	-3.807777	0.308950
H	4.830561	0.580491	3.152439
H	5.037546	2.296313	2.790691
H	7.140537	0.097049	2.206125
H	8.725065	1.842082	2.811405
H	7.344572	3.038564	3.065419

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	1.725305
F2	C29	1.327609
F3	C29	1.334412
F4	C29	1.333016
O5	C13	1.439400
O5	C25	1.318292
O6	C30	1.438006
O6	C23	1.319764
O7	C16	1.209584
O8	C21	1.212390
O9	C23	1.203039
O10	C25	1.204675
N11	C14	1.427854
N11	C16	1.382838
N11	C21	1.390851
N12	C15	1.373226
N12	C16	1.383630
N12	C27	1.465668
C13	C17	1.520102
C13	C23	1.528885
C13	C18	1.525961
C14	C24	1.384200
C14	C20	1.381181
C15	C22	1.340764
C15	C29	1.516749
C17	H33	1.088752
C17	H35	1.087962
C17	H34	1.090087
C18	H36	1.089244
C18	H37	1.090077
C18	H38	1.090471
C19	C26	1.394365
C19	C20	1.391088
C19	C25	1.488895
C20	H39	1.082594
C21	C22	1.441222
C22	H40	1.078059
C24	C28	1.382680
C24	H41	1.082100
C26	C28	1.386102
C27	H44	1.082446
C27	H43	1.086426
C27	H42	1.086233
C28	H45	1.081079
C30	C31	1.491944
C30	H46	1.090190
C30	H47	1.091104
C31	H48	1.085972
C31	C32	1.325771
C32	H50	1.083737
C32	H49	1.082598

Solvation input


CPCM Dielectric	-0.04563026Eh
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	-2093.81405374	Eh
Nuclear Repulsion	3472.12603402	Eh
Electronic Energy	-5565.94008775	Eh
One Electron Energy	-9781.87071408	Eh
Two Electron Energy	4215.93062633	Eh
Potential Energy	-4180.64923883	Eh
Kinetic Energy	2086.83518509	Eh
Virial Ratio	2.00334424
Dispersion correction	-0.027573504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.46867	-53.07635	-1.60767
y	10.86798	-12.51422	-1.64624
z	6.81017	-6.56293	0.24724
μ [Debye]			5.88240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81405374	Eh
Final Single Point Energy	-2093.84162724
CPCM Dielectric	-0.04563026	Eh
Nuclear Repulsion	3472.12603402	Eh
Dispersion correction	-0.027573504	Eh

Report data

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