butafenacil_CONF47_octanol

Title:	butafenacil_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364874
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_CONF47_octanol
Cl	3.399260	-2.394325	-1.501570
F	-6.912237	-0.443915	0.948243
F	-5.974779	1.416038	1.515650
F	-6.647396	1.107920	-0.497207
O	3.683315	-0.465451	0.558739
O	4.645841	1.762945	-0.564561
O	-2.158325	-1.992184	1.578465
O	-2.278971	0.159496	-2.395365
O	5.013974	2.651626	1.455765
O	2.175387	1.143708	0.864168
N	-2.203511	-0.865528	-0.375162
N	-4.029639	-0.787950	1.104652
C	4.706457	0.267694	1.261007
C	-0.848720	-1.250051	-0.610245
C	-4.705072	-0.030796	0.179835
C	-2.763856	-1.267638	0.822406
C	6.011303	-0.433846	0.901068
C	4.463563	0.216711	2.759629
C	1.504746	-0.827488	-0.258465
C	0.164837	-0.502367	-0.050657
C	-2.841117	-0.115841	-1.356506
C	-4.179396	0.294417	-1.010935
C	4.776989	1.707857	0.748006
C	-0.553588	-2.341748	-1.407566
C	2.482246	0.057383	0.435193
C	1.794539	-1.920453	-1.081885
C	-4.607187	-1.216883	2.382080
C	0.768431	-2.666074	-1.648253
C	-6.075574	0.509095	0.540449
C	4.671980	3.053523	-1.204793
C	3.346861	3.733070	-1.100612
C	2.570982	3.958383	-2.152538
H	6.004078	-1.456333	1.279628
H	6.176131	-0.464688	-0.175426
H	6.851197	0.086531	1.360755
H	4.348795	-0.821093	3.073370
H	5.321139	0.625234	3.292175
H	3.579837	0.770965	3.070001
H	-0.083357	0.349900	0.567545
H	-4.712934	0.892749	-1.732097
H	-1.343639	-2.935439	-1.848237
H	-3.801313	-1.473590	3.058701
H	-5.166835	-0.415235	2.849541
H	-5.240640	-2.091902	2.251058
H	1.004283	-3.505959	-2.286876
H	4.921564	2.844766	-2.243962
H	5.470749	3.663480	-0.778351
H	3.032982	4.062130	-0.115389
H	1.623188	4.472030	-2.054025
H	2.855261	3.648222	-3.151637

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	1.725056
F2	C29	1.332114
F3	C29	1.335561
F4	C29	1.327517
O5	C13	1.441354
O5	C25	1.315745
O6	C23	1.320252
O6	C30	1.440893
O7	C16	1.209653
O8	C21	1.212867
O9	C23	1.203239
O10	C25	1.207594
N11	C14	1.427789
N11	C16	1.381973
N11	C21	1.389823
N12	C15	1.372872
N12	C27	1.466072
N12	C16	1.382740
C13	C18	1.519034
C13	C17	1.524578
C13	C23	1.530429
C14	C24	1.383700
C14	C20	1.378212
C15	C29	1.516509
C15	C22	1.341653
C17	H34	1.089476
C17	H35	1.089737
C17	H33	1.090339
C18	H38	1.088347
C18	H37	1.089005
C18	H36	1.090249
C19	C20	1.394361
C19	C26	1.398776
C19	C25	1.489854
C20	H39	1.081727
C21	C22	1.441777
C22	H40	1.078304
C24	C28	1.382336
C24	H41	1.082054
C26	C28	1.389108
C27	H42	1.083119
C27	H44	1.088158
C27	H43	1.083681
C28	H45	1.081144
C30	H47	1.091756
C30	C31	1.492842
C30	H46	1.088919
C31	C32	1.326387
C31	H48	1.085111
C32	H49	1.082521
C32	H50	1.084073

Solvation input


CPCM Dielectric	-0.04529408Eh
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	-2093.81415243	Eh
Nuclear Repulsion	3516.03648618	Eh
Electronic Energy	-5609.85063861	Eh
One Electron Energy	-9869.92995953	Eh
Two Electron Energy	4260.07932092	Eh
Potential Energy	-4180.63377864	Eh
Kinetic Energy	2086.81962621	Eh
Virial Ratio	2.00335176
Dispersion correction	-0.027574879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.63143	-43.98507	-1.35363
y	8.88672	-10.15709	-1.27037
z	6.17132	-6.07151	0.09982
μ [Debye]			4.72537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81415243	Eh
Final Single Point Energy	-2093.84172731
CPCM Dielectric	-0.04529408	Eh
Nuclear Repulsion	3516.03648618	Eh
Dispersion correction	-0.027574879	Eh

Report data

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