butafenacil_CONF427_water

Title:	butafenacil_CONF427_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364696
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_CONF427_water
Cl	3.353408	-2.311563	0.533832
F	-7.044463	-0.240916	0.335635
F	-6.602149	1.426671	-0.961063
F	-6.924560	-0.522341	-1.784841
O	3.497698	0.226932	-0.874612
O	4.761562	1.385959	1.196633
O	-2.315316	0.146659	1.693499
O	-2.280638	-1.796723	-2.394020
O	4.938784	3.284954	0.030806
O	2.090817	1.737378	-0.027218
N	-2.298696	-0.809395	-0.353641
N	-4.223535	0.262366	0.465037
C	4.509181	1.220806	-1.145430
C	-0.927744	-1.158914	-0.157683
C	-4.902155	-0.178385	-0.643926
C	-2.913217	-0.116807	0.672609
C	4.130552	2.045977	-2.362200
C	5.785246	0.428899	-1.405479
C	1.395448	-0.519830	-0.144761
C	0.051313	-0.199998	-0.319366
C	-2.907929	-1.204961	-1.537009
C	-4.307372	-0.876518	-1.622994
C	4.730024	2.099640	0.087203
C	-0.589483	-2.452860	0.198023
C	2.358890	0.598495	-0.328345
C	1.728568	-1.825898	0.216671
C	-4.827250	1.069207	1.531396
C	0.739591	-2.782992	0.389854
C	-6.382240	0.126182	-0.761429
C	4.986665	2.066181	2.431347
C	5.200108	1.072622	3.518787
C	5.277373	-0.245287	3.394624
H	3.934397	1.381314	-3.202299
H	3.253636	2.668725	-2.201859
H	4.958441	2.693087	-2.644929
H	5.670904	-0.176134	-2.304702
H	6.617905	1.112254	-1.566860
H	6.036499	-0.228098	-0.573924
H	-0.226200	0.808227	-0.597499
H	-4.842880	-1.218734	-2.494050
H	-1.354985	-3.204151	0.338180
H	-5.278585	0.441115	2.296222
H	-4.055613	1.677671	1.987973
H	-5.562968	1.754946	1.130216
H	1.005078	-3.788363	0.684683
H	4.126919	2.702449	2.661773
H	5.860247	2.719792	2.355023
H	5.310604	1.527384	4.497561
H	5.446659	-0.867748	4.263318
H	5.175139	-0.760127	2.448397

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	1.725273
F2	C29	1.332985
F3	C29	1.333974
F4	C29	1.327428
O5	C25	1.316568
O5	C13	1.443685
O6	C23	1.319534
O6	C30	1.427548
O7	C16	1.212071
O8	C21	1.215790
O9	C23	1.204878
O10	C25	1.208137
N11	C14	1.428311
N11	C21	1.388523
N11	C16	1.382210
N12	C16	1.379780
N12	C15	1.372802
N12	C27	1.467169
C13	C18	1.524167
C13	C23	1.529871
C13	C17	1.518156
C14	C24	1.383923
C14	C20	1.379933
C15	C29	1.515658
C15	C22	1.341540
C17	H33	1.089045
C17	H35	1.088158
C17	H34	1.087431
C18	H37	1.089192
C18	H38	1.089154
C18	H36	1.089835
C19	C26	1.395498
C19	C20	1.392652
C19	C25	1.487472
C20	H39	1.082076
C21	C22	1.440038
C22	H40	1.078248
C24	C28	1.382832
C24	H41	1.081700
C26	C28	1.387118
C27	H43	1.083566
C27	H44	1.082804
C27	H42	1.087732
C28	H45	1.080823
C30	H47	1.093699
C30	H46	1.094119
C30	C31	1.488369
C31	C32	1.325998
C31	H48	1.084904
C32	H49	1.082010
C32	H50	1.082062

Solvation input


CPCM Dielectric	-0.05746902Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80610093	Eh
Nuclear Repulsion	3504.16894879	Eh
Electronic Energy	-5597.97504972	Eh
One Electron Energy	-9845.89030381	Eh
Two Electron Energy	4247.91525408	Eh
Potential Energy	-4180.61222047	Eh
Kinetic Energy	2086.80611954	Eh
Virial Ratio	2.00335440
Dispersion correction	-0.028058534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.47371	-49.89777	-1.42406
y	11.17544	-11.99854	-0.82310
z	8.15153	-7.59205	0.55948
μ [Debye]			4.41605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80610093	Eh
Final Single Point Energy	-2093.83415946
CPCM Dielectric	-0.05746902	Eh
Nuclear Repulsion	3504.16894879	Eh
Dispersion correction	-0.028058534	Eh

Report data

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