butafenacil_CONF663_octanol

Title:	butafenacil_CONF663_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364834
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_CONF663_octanol
Cl	3.367376	-3.824534	0.463622
F	-6.090541	0.608468	-1.897784
F	-6.213427	0.826936	0.230728
F	-5.223556	2.329234	-0.967539
O	3.004016	0.151632	-1.026992
O	2.746548	1.814554	0.961462
O	-1.584165	-0.156224	1.711524
O	-2.043798	-2.041655	-2.376752
O	4.902145	2.412533	0.884107
O	3.958834	-0.878226	0.715462
N	-1.800924	-1.072033	-0.342287
N	-3.374484	0.477881	0.466923
C	3.936393	1.248645	-0.994112
C	-0.553672	-1.739473	-0.153436
C	-4.113739	0.272352	-0.670882
C	-2.217158	-0.244087	0.684260
C	3.365628	2.279777	-1.962556
C	5.326175	0.818422	-1.430557
C	1.848976	-1.630938	-0.083064
C	0.617424	-1.022588	-0.302039
C	-2.484350	-1.290845	-1.532350
C	-3.723729	-0.563210	-1.645048
C	3.941488	1.871881	0.403108
C	-0.519585	-3.082224	0.176879
C	3.065312	-0.776845	-0.083442
C	1.877147	-2.986445	0.243374
C	-3.764011	1.385292	1.551135
C	0.700884	-3.710510	0.357528
C	-5.422869	1.017042	-0.826074
C	2.571656	2.339640	2.290985
C	2.317994	3.809359	2.263866
C	1.166029	4.345396	2.645284
H	3.988992	3.173257	-1.964925
H	3.355873	1.876533	-2.975689
H	2.349715	2.572150	-1.696251
H	5.956753	1.693719	-1.579224
H	5.820309	0.164898	-0.715489
H	5.260162	0.298431	-2.386587
H	0.568652	0.026951	-0.559954
H	-4.308386	-0.718465	-2.537785
H	-1.436406	-3.644433	0.295699
H	-4.390983	0.878855	2.282383
H	-2.868316	1.740495	2.047404
H	-4.274518	2.259325	1.167147
H	0.732808	-4.764180	0.597601
H	3.442510	2.093268	2.901838
H	1.712683	1.802860	2.691330
H	3.131149	4.446937	1.932345
H	1.012726	5.416947	2.639956
H	0.335824	3.736000	2.984076

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	1.723858
F2	C29	1.327133
F3	C29	1.333399
F4	C29	1.334761
O5	C25	1.325184
O5	C13	1.440085
O6	C30	1.440116
O6	C23	1.320200
O7	C16	1.209823
O8	C21	1.212772
O9	C23	1.202716
O10	C25	1.202875
N11	C14	1.427157
N11	C21	1.389676
N11	C16	1.382948
N12	C27	1.466507
N12	C15	1.372348
N12	C16	1.381259
C13	C18	1.518904
C13	C17	1.525415
C13	C23	1.529926
C14	C24	1.383203
C14	C20	1.381113
C15	C29	1.514090
C15	C22	1.341369
C17	H33	1.089447
C17	H35	1.090174
C17	H34	1.090477
C18	H36	1.088979
C18	H37	1.087467
C18	H38	1.090294
C19	C25	1.486253
C19	C26	1.394545
C19	C20	1.390957
C20	H39	1.081865
C21	C22	1.441601
C22	H40	1.078382
C24	C28	1.384530
C24	H41	1.082016
C26	C28	1.385964
C27	H43	1.083846
C27	H44	1.082589
C27	H42	1.088254
C28	H45	1.081145
C30	H46	1.091892
C30	C31	1.491695
C30	H47	1.089148
C31	C32	1.326589
C31	H48	1.085188
C32	H49	1.082475
C32	H50	1.084151

Solvation input


CPCM Dielectric	-0.04611113Eh
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	-2093.81508736	Eh
Nuclear Repulsion	3563.38743979	Eh
Electronic Energy	-5657.20252715	Eh
One Electron Energy	-9963.55796920	Eh
Two Electron Energy	4306.35544205	Eh
Potential Energy	-4180.65304056	Eh
Kinetic Energy	2086.83795319	Eh
Virial Ratio	2.00334340
Dispersion correction	-0.027657589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.83399	-33.94613	-3.11214
y	23.29499	-21.79295	1.50204
z	6.68275	-6.77747	-0.09472
μ [Debye]			8.78687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81508736	Eh
Final Single Point Energy	-2093.84274495
CPCM Dielectric	-0.04611113	Eh
Nuclear Repulsion	3563.38743979	Eh
Dispersion correction	-0.027657589	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License