butafenacil_CONF109_octanol

Title:	butafenacil_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364970
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_CONF109_octanol
Cl	3.345684	-3.532166	0.643048
F	-6.471617	0.518732	-0.126055
F	-5.499419	2.322494	-0.805754
F	-6.017759	0.790463	-2.204273
O	3.015484	0.315073	-1.135911
O	2.704728	2.151600	0.686545
O	-1.642395	0.211510	1.609901
O	-1.986506	-1.898868	-2.376818
O	4.902126	2.580390	0.740031
O	3.933468	-0.587918	0.692843
N	-1.831879	-0.862096	-0.366768
N	-3.535357	0.568031	0.402645
C	3.958979	1.407154	-1.155362
C	-0.573490	-1.493128	-0.124770
C	-4.214806	0.337060	-0.767813
C	-2.296503	-0.007711	0.615745
C	3.417507	2.380839	-2.195905
C	5.352704	0.940904	-1.536376
C	1.828606	-1.382079	-0.064217
C	0.597345	-0.788609	-0.327375
C	-2.478907	-1.145602	-1.563814
C	-3.744008	-0.474226	-1.726896
C	3.935858	2.098047	0.211778
C	-0.538202	-2.806032	0.310222
C	3.050529	-0.538642	-0.122662
C	1.856537	-2.708720	0.365509
C	-4.005728	1.480627	1.449502
C	0.680592	-3.420610	0.538974
C	-5.561632	1.002834	-0.975089
C	2.482786	2.629231	2.028723
C	2.798508	1.554422	3.018858
C	1.870501	0.740060	3.504689
H	4.045061	3.270788	-2.232778
H	3.433079	1.920143	-3.184056
H	2.396400	2.691346	-1.975602
H	6.000361	1.802317	-1.694322
H	5.816708	0.304995	-0.786102
H	5.307408	0.390625	-2.476505
H	0.551095	0.238533	-0.663867
H	-4.284307	-0.658238	-2.641653
H	-1.455790	-3.356666	0.470776
H	-3.525284	1.215927	2.382273
H	-3.754846	2.511492	1.211952
H	-5.072628	1.381351	1.606335
H	0.711531	-4.452369	0.860598
H	1.424661	2.883604	2.054216
H	3.060014	3.537398	2.206892
H	3.836527	1.433315	3.309947
H	2.120353	-0.046546	4.205242
H	0.826184	0.831478	3.227631

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	1.724137
F2	C29	1.335397
F3	C29	1.331934
F4	C29	1.328174
O5	C13	1.443330
O5	C25	1.325417
O6	C23	1.320588
O6	C30	1.441815
O7	C16	1.210067
O8	C21	1.212784
O9	C23	1.202240
O10	C25	1.202937
N11	C14	1.428393
N11	C21	1.389942
N11	C16	1.382455
N12	C27	1.466284
N12	C15	1.372942
N12	C16	1.382624
C13	C18	1.518233
C13	C23	1.531972
C13	C17	1.524462
C14	C24	1.383539
C14	C20	1.381394
C15	C29	1.516627
C15	C22	1.341520
C17	H34	1.090379
C17	H35	1.089774
C17	H33	1.089584
C18	H38	1.090276
C18	H37	1.087470
C18	H36	1.089238
C19	C26	1.394783
C19	C25	1.485900
C19	C20	1.391928
C20	H39	1.081844
C21	C22	1.441465
C22	H40	1.078223
C24	C28	1.384013
C24	H41	1.082101
C26	C28	1.385541
C27	H43	1.087223
C27	H44	1.082926
C27	H42	1.082106
C28	H45	1.081169
C30	H46	1.088570
C30	C31	1.495079
C30	H47	1.090735
C31	H48	1.084842
C31	C32	1.326806
C32	H49	1.082566
C32	H50	1.084305

Solvation input


CPCM Dielectric	-0.04613315Eh
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	-2093.81355353	Eh
Nuclear Repulsion	3602.11399385	Eh
Electronic Energy	-5695.92754738	Eh
One Electron Energy	-10041.53365796	Eh
Two Electron Energy	4345.60611058	Eh
Potential Energy	-4180.64285346	Eh
Kinetic Energy	2086.82929993	Eh
Virial Ratio	2.00334683
Dispersion correction	-0.029566823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.44130	-35.69280	-3.25150
y	16.39450	-15.20462	1.18988
z	7.80898	-7.93595	-0.12698
μ [Debye]			8.80659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81355353	Eh
Final Single Point Energy	-2093.84312035
CPCM Dielectric	-0.04613315	Eh
Nuclear Repulsion	3602.11399385	Eh
Dispersion correction	-0.029566823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License