butafenacil_CONF85_octanol

Title:	butafenacil_CONF85_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364778
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_CONF85_octanol
Cl	3.238691	-2.473974	-1.124876
F	-7.169080	-0.387020	-0.206850
F	-6.597185	0.842849	1.473929
F	-6.602394	1.654571	-0.507031
O	2.336698	1.353170	0.255419
O	4.802490	1.421568	-0.749390
O	-2.549573	-2.054692	1.434763
O	-2.041788	0.879811	-1.972540
O	5.638725	2.119118	1.204285
O	3.436899	-0.410294	1.080638
N	-2.306902	-0.608681	-0.282431
N	-4.381441	-0.870203	0.796764
C	3.267905	2.298624	0.819833
C	-0.961441	-1.056408	-0.451684
C	-4.881124	0.141642	0.015087
C	-3.049589	-1.229691	0.704461
C	3.066052	2.425744	2.319306
C	2.959989	3.617722	0.119451
C	1.398772	-0.738954	-0.112794
C	0.084643	-0.311765	0.057848
C	-2.767259	0.390722	-1.132061
C	-4.141064	0.768881	-0.911692
C	4.706259	1.908363	0.472935
C	-0.717377	-2.220936	-1.159222
C	2.508138	0.059304	0.477943
C	1.635487	-1.917421	-0.819002
C	-5.158452	-1.577012	1.819368
C	0.583679	-2.650041	-1.346114
C	-6.325946	0.564739	0.199224
C	6.106098	1.051726	-1.240566
C	6.556278	-0.259591	-0.687758
C	6.723282	-1.339166	-1.440372
H	2.018828	2.647293	2.526528
H	3.345614	1.528223	2.867685
H	3.657073	3.253977	2.707359
H	1.951000	3.947856	0.368795
H	3.654782	4.387694	0.453677
H	3.038801	3.533007	-0.964145
H	-0.123646	0.597581	0.606634
H	-4.538771	1.560804	-1.525770
H	-1.536340	-2.793989	-1.573715
H	-4.737578	-2.567415	1.953350
H	-5.124691	-1.051623	2.772810
H	-6.186487	-1.714206	1.503907
H	0.777186	-3.552756	-1.908702
H	6.821417	1.846081	-1.016590
H	5.987994	0.996718	-2.321680
H	6.767682	-0.307272	0.375249
H	7.067725	-2.273385	-1.015116
H	6.519840	-1.334520	-2.505246

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	1.724405
F2	C29	1.334772
F3	C29	1.332587
F4	C29	1.327763
O5	C25	1.324008
O5	C13	1.442079
O6	C30	1.441330
O6	C23	1.319207
O7	C16	1.209952
O8	C21	1.213228
O9	C23	1.203654
O10	C25	1.202647
N11	C21	1.390182
N11	C16	1.382459
N11	C14	1.428066
N12	C27	1.465962
N12	C16	1.382599
N12	C15	1.372783
C13	C23	1.530197
C13	C17	1.518329
C13	C18	1.524915
C14	C24	1.384306
C14	C20	1.381451
C15	C29	1.516716
C15	C22	1.341655
C17	H34	1.088310
C17	H33	1.090277
C17	H35	1.088972
C18	H38	1.089756
C18	H36	1.090513
C18	H37	1.089634
C19	C26	1.394112
C19	C20	1.392316
C19	C25	1.488919
C20	H39	1.082340
C21	C22	1.441841
C22	H40	1.078149
C24	C28	1.382681
C24	H41	1.082079
C26	C28	1.385958
C27	H43	1.089140
C27	H44	1.084064
C27	H42	1.084428
C28	H45	1.081131
C30	H47	1.088936
C30	C31	1.492585
C30	H46	1.092175
C31	H48	1.084873
C31	C32	1.326575
C32	H50	1.084143
C32	H49	1.082704

Solvation input


CPCM Dielectric	-0.04858308Eh
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	-2093.81602960	Eh
Nuclear Repulsion	3508.38202091	Eh
Electronic Energy	-5602.19805051	Eh
One Electron Energy	-9854.45341803	Eh
Two Electron Energy	4252.25536752	Eh
Potential Energy	-4180.61862265	Eh
Kinetic Energy	2086.80259306	Eh
Virial Ratio	2.00336085
Dispersion correction	-0.028085838	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.50384	-45.47559	-2.97176
y	9.77531	-9.56708	0.20824
z	4.53543	-4.95934	-0.42391
μ [Debye]			7.64841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8160296	Eh
Final Single Point Energy	-2093.84411544
CPCM Dielectric	-0.04858308	Eh
Nuclear Repulsion	3508.38202091	Eh
Dispersion correction	-0.028085838	Eh

Report data

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