butafenacil_CONF623_octanol

Title:	butafenacil_CONF623_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364845
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_CONF623_octanol
Cl	3.253077	-3.154076	-1.526896
F	-6.666232	-0.163499	1.086397
F	-5.692250	1.694827	1.596624
F	-6.396209	1.353119	-0.398106
O	2.605046	0.039012	1.217229
O	3.087273	2.420214	0.118732
O	-2.028502	-1.923756	1.645313
O	-2.094881	0.188039	-2.352325
O	5.243208	2.285870	0.709002
O	3.825159	-0.366157	-0.610429
N	-2.061619	-0.853661	-0.340789
N	-3.812827	-0.584585	1.204819
C	3.632618	0.862799	1.803802
C	-0.774107	-1.399990	-0.629853
C	-4.471307	0.182860	0.276277
C	-2.602737	-1.173597	0.889627
C	4.785970	0.010389	2.304146
C	2.947431	1.581457	2.960598
C	1.620752	-1.256469	-0.440852
C	0.353139	-0.753128	-0.163389
C	-2.655788	-0.046661	-1.303057
C	-3.955711	0.456360	-0.931843
C	4.103282	1.913663	0.796165
C	-0.663143	-2.562778	-1.371034
C	2.812286	-0.499113	0.024810
C	1.725554	-2.429509	-1.188997
C	-4.349562	-0.897315	2.532355
C	0.589977	-3.081263	-1.645016
C	-5.820801	0.767146	0.644865
C	3.370897	3.381424	-0.914068
C	3.848272	2.700372	-2.153386
C	5.016743	2.953276	-2.726277
H	4.401459	-0.778103	2.951382
H	5.358666	-0.449440	1.501430
H	5.468258	0.616386	2.898490
H	2.637987	0.861869	3.719132
H	3.640402	2.281292	3.427134
H	2.069227	2.137450	2.633040
H	0.244247	0.160239	0.406292
H	-4.475606	1.062067	-1.657030
H	-1.548288	-3.071592	-1.729390
H	-3.526882	-1.161998	3.185279
H	-4.833610	-0.033017	2.971546
H	-5.041492	-1.735727	2.490576
H	0.682010	-3.997342	-2.211777
H	4.081221	4.130971	-0.561853
H	2.415276	3.876017	-1.088600
H	3.168728	1.978425	-2.595546
H	5.312550	2.456467	-3.641518
H	5.718797	3.666130	-2.309788

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	1.724094
F2	C29	1.332593
F3	C29	1.335276
F4	C29	1.327497
O5	C13	1.441734
O5	C25	1.324534
O6	C30	1.439112
O6	C23	1.322038
O7	C16	1.209771
O8	C21	1.212709
O9	C23	1.202317
O10	C25	1.202962
N11	C16	1.381699
N11	C14	1.428188
N11	C21	1.389333
N12	C15	1.372865
N12	C27	1.465686
N12	C16	1.382244
C13	C18	1.524509
C13	C17	1.518936
C13	C23	1.530089
C14	C20	1.380834
C14	C24	1.383379
C15	C22	1.341714
C15	C29	1.516041
C17	H33	1.090176
C17	H35	1.089034
C17	H34	1.088015
C18	H36	1.090384
C18	H37	1.089786
C18	H38	1.089800
C19	C26	1.395252
C19	C20	1.391826
C19	C25	1.486668
C20	H39	1.081958
C21	C22	1.442439
C22	H40	1.078456
C24	C28	1.383547
C24	H41	1.082032
C26	C28	1.386460
C27	H42	1.083129
C27	H44	1.087864
C27	H43	1.083606
C28	H45	1.081152
C30	H46	1.091071
C30	H47	1.090090
C30	C31	1.492524
C31	H48	1.085584
C31	C32	1.325703
C32	H50	1.083745
C32	H49	1.082584

Solvation input


CPCM Dielectric	-0.04878520Eh
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	-2093.81608093	Eh
Nuclear Repulsion	3535.18192598	Eh
Electronic Energy	-5628.99800691	Eh
One Electron Energy	-9907.75469336	Eh
Two Electron Energy	4278.75668645	Eh
Potential Energy	-4180.64494804	Eh
Kinetic Energy	2086.82886711	Eh
Virial Ratio	2.00334824
Dispersion correction	-0.027686176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.66241	-40.91892	-3.25651
y	13.23654	-12.89567	0.34087
z	9.45991	-7.78777	1.67214
μ [Debye]			9.34507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81608093	Eh
Final Single Point Energy	-2093.84376711
CPCM Dielectric	-0.0487852	Eh
Nuclear Repulsion	3535.18192598	Eh
Dispersion correction	-0.027686176	Eh

Report data

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