butafenacil_CONF760_octanol

Title:	butafenacil_CONF760_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364802
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_CONF760_octanol
Cl	3.214034	-2.946617	-0.531575
F	-6.610924	1.430756	-0.063088
F	-7.062184	-0.215802	-1.353469
F	-7.009171	-0.521825	0.766706
O	2.217734	1.073358	0.235535
O	5.531387	2.210827	0.070962
O	-2.171251	-0.539647	1.776580
O	-2.544814	-1.410417	-2.650783
O	4.673659	0.593327	1.355655
O	3.434307	-0.061479	-1.258660
N	-2.355521	-0.966944	-0.434479
N	-4.164154	-0.087561	0.785546
C	3.172796	2.148931	0.294208
C	-1.002451	-1.423778	-0.448481
C	-4.947120	-0.223851	-0.333661
C	-2.855673	-0.533626	0.779219
C	2.747681	2.981634	1.498719
C	3.128287	2.982155	-0.977080
C	1.354757	-0.950834	-0.511409
C	0.034451	-0.511652	-0.464377
C	-3.072835	-1.039613	-1.623969
C	-4.460642	-0.666642	-1.502691
C	4.538382	1.536152	0.622317
C	-0.744342	-2.783746	-0.456360
C	2.455201	0.047998	-0.568939
C	1.606588	-2.322723	-0.528606
C	-4.646809	0.439113	2.064850
C	0.562421	-3.233827	-0.491684
C	-6.420235	0.122243	-0.241514
C	6.865976	1.775921	0.330876
C	7.422698	2.287007	1.615861
C	6.847978	3.137342	2.454726
H	3.448890	3.800442	1.656296
H	1.762323	3.415616	1.325145
H	2.709010	2.382266	2.408282
H	3.516253	2.462710	-1.850631
H	2.096135	3.270578	-1.179204
H	3.700075	3.899909	-0.847726
H	-0.185466	0.547922	-0.461971
H	-5.076065	-0.769341	-2.382189
H	-1.558745	-3.495843	-0.428957
H	-5.062009	-0.350498	2.687819
H	-3.815750	0.894996	2.590634
H	-5.383331	1.218111	1.911889
H	0.767053	-4.295448	-0.486781
H	7.457543	2.154791	-0.504815
H	6.929502	0.685723	0.293830
H	8.416210	1.906795	1.833523
H	7.359223	3.446390	3.357000
H	5.864054	3.561079	2.293674

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	1.724278
F2	C29	1.334318
F3	C29	1.327711
F4	C29	1.333483
O5	C25	1.324739
O5	C13	1.439598
O6	C30	1.427525
O6	C23	1.321074
O7	C16	1.209628
O8	C21	1.212703
O9	C23	1.202083
O10	C25	1.202642
N11	C16	1.382382
N11	C14	1.428178
N11	C21	1.390937
N12	C16	1.382439
N12	C27	1.465251
N12	C15	1.372674
C13	C23	1.532312
C13	C17	1.524783
C13	C18	1.520663
C14	C24	1.384267
C14	C20	1.381084
C15	C29	1.516028
C15	C22	1.341401
C17	H33	1.089482
C17	H35	1.089974
C17	H34	1.090596
C18	H38	1.089012
C18	H36	1.087857
C18	H37	1.090587
C19	C26	1.394917
C19	C20	1.392229
C19	C25	1.487263
C20	H39	1.082158
C21	C22	1.442159
C22	H40	1.078336
C24	H41	1.082167
C24	C28	1.382552
C26	C28	1.386275
C27	H43	1.083945
C27	H44	1.082913
C27	H42	1.088102
C28	H45	1.081174
C30	C31	1.490750
C30	H47	1.092675
C30	H46	1.091730
C31	C32	1.325544
C31	H48	1.085820
C32	H50	1.083327
C32	H49	1.082119

Solvation input


CPCM Dielectric	-0.05131158Eh
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	-2093.81553513	Eh
Nuclear Repulsion	3467.96676083	Eh
Electronic Energy	-5561.78229596	Eh
One Electron Energy	-9773.78723965	Eh
Two Electron Energy	4212.00494369	Eh
Potential Energy	-4180.62710085	Eh
Kinetic Energy	2086.81156572	Eh
Virial Ratio	2.00335630
Dispersion correction	-0.027179479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.09343	-48.04911	-1.95568
y	26.70461	-24.77769	1.92692
z	12.86141	-12.00752	0.85389
μ [Debye]			7.30820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81553513	Eh
Final Single Point Energy	-2093.84271461
CPCM Dielectric	-0.05131158	Eh
Nuclear Repulsion	3467.96676083	Eh
Dispersion correction	-0.027179479	Eh

Report data

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