butafenacil_CONF338_octanol

Title:	butafenacil_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364904
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_CONF338_octanol
Cl	3.285481	-3.176417	-0.330026
F	-6.405404	1.206174	-1.417349
F	-7.024851	-0.616247	-0.485320
F	-6.494936	1.094030	0.719586
O	3.633866	-0.277956	-0.277618
O	5.137663	2.816557	0.544634
O	-2.641256	-2.150023	1.527895
O	-1.728148	0.244355	-2.198032
O	3.456838	2.373207	-0.864119
O	2.394959	0.612968	1.359462
N	-2.194272	-0.953638	-0.330442
N	-4.335336	-0.911173	0.643536
C	4.778282	0.549282	-0.007767
C	-0.864222	-1.472318	-0.322010
C	-4.737053	-0.060119	-0.357022
C	-3.038045	-1.388764	0.675337
C	5.737093	0.262355	-1.160553
C	5.424055	0.188647	1.322145
C	1.492043	-1.145202	0.054018
C	0.182619	-0.672699	0.091118
C	-2.538645	-0.082682	-1.357757
C	-3.908845	0.362131	-1.323458
C	4.346311	2.010378	-0.142228
C	-0.630566	-2.766513	-0.753904
C	2.551485	-0.183582	0.469086
C	1.715504	-2.459530	-0.357127
C	-5.224658	-1.344239	1.725684
C	0.658456	-3.265668	-0.752094
C	-6.178816	0.409303	-0.380115
C	4.961865	4.225541	0.391869
C	3.859591	4.787164	1.224113
C	3.126099	4.140707	2.118945
H	6.624394	0.888747	-1.077632
H	6.059519	-0.778732	-1.128895
H	5.271220	0.452546	-2.127637
H	6.397358	0.668525	1.409864
H	4.829326	0.472290	2.187458
H	5.591200	-0.888415	1.357612
H	-0.011609	0.337178	0.429113
H	-4.228950	1.028943	-2.107918
H	-1.448003	-3.392471	-1.086944
H	-6.087875	-1.874890	1.335807
H	-4.681254	-2.028021	2.364761
H	-5.539228	-0.500373	2.333410
H	0.840332	-4.285017	-1.062967
H	4.814429	4.483072	-0.660236
H	5.914618	4.665217	0.693261
H	3.689072	5.845521	1.051520
H	2.351863	4.659576	2.668822
H	3.248393	3.088919	2.343084

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	1.726120
F2	C29	1.327479
F3	C29	1.333640
F4	C29	1.333464
O5	C25	1.318341
O5	C13	1.437647
O6	C30	1.428103
O6	C23	1.322098
O7	C16	1.209881
O8	C21	1.212403
O9	C23	1.201638
O10	C25	1.204891
N11	C14	1.427632
N11	C16	1.383069
N11	C21	1.390156
N12	C15	1.373603
N12	C16	1.382776
N12	C27	1.466112
C13	C17	1.526618
C13	C18	1.521758
C13	C23	1.529536
C14	C24	1.384221
C14	C20	1.380558
C15	C29	1.516434
C15	C22	1.340978
C17	H33	1.089287
C17	H35	1.090166
C17	H34	1.090332
C18	H36	1.088713
C18	H38	1.090531
C18	H37	1.087622
C19	C26	1.395146
C19	C20	1.392561
C19	C25	1.489769
C20	H39	1.082505
C21	C22	1.441001
C22	H40	1.078185
C24	C28	1.382294
C24	H41	1.082101
C26	C28	1.386798
C27	H43	1.082250
C27	H42	1.085697
C27	H44	1.086460
C28	H45	1.081107
C30	H47	1.091737
C30	H46	1.093153
C30	C31	1.490992
C31	H48	1.085811
C31	C32	1.325384
C32	H50	1.082336
C32	H49	1.082142

Solvation input


CPCM Dielectric	-0.04823922Eh
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	-2093.81454685	Eh
Nuclear Repulsion	3483.94248098	Eh
Electronic Energy	-5577.75702783	Eh
One Electron Energy	-9806.33818403	Eh
Two Electron Energy	4228.58115620	Eh
Potential Energy	-4180.63302376	Eh
Kinetic Energy	2086.81847690	Eh
Virial Ratio	2.00335251
Dispersion correction	-0.027774853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.12589	-46.55113	-0.42524
y	15.08609	-15.36018	-0.27409
z	10.05966	-9.63161	0.42805
μ [Debye]			1.68447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81454685	Eh
Final Single Point Energy	-2093.84232171
CPCM Dielectric	-0.04823922	Eh
Nuclear Repulsion	3483.94248098	Eh
Dispersion correction	-0.027774853	Eh

Report data

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