butafenacil_CONF489_octanol

Title:	butafenacil_CONF489_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364872
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_CONF489_octanol
Cl	3.439460	-3.558894	0.278225
F	-5.527630	2.096550	-0.261437
F	-5.797239	1.169000	-2.172255
F	-6.596334	0.226108	-0.425297
O	2.790886	0.551480	-0.979885
O	3.331928	2.021900	1.157082
O	-1.972142	-0.631378	1.816367
O	-1.738660	-1.435773	-2.629665
O	5.444820	2.326462	0.495745
O	4.029582	-0.689675	0.402000
N	-1.863543	-1.038345	-0.402246
N	-3.752523	-0.012358	0.548297
C	3.812597	1.558233	-1.105641
C	-0.577697	-1.630506	-0.218392
C	-4.252578	0.168452	-0.717070
C	-2.496444	-0.559216	0.728119
C	3.111360	2.754505	-1.740463
C	4.946365	1.066567	-1.989760
C	1.820526	-1.395058	-0.156193
C	0.551569	-0.844585	-0.327573
C	-2.358791	-0.967488	-1.698543
C	-3.621440	-0.281674	-1.811780
C	4.312939	1.984494	0.274987
C	-0.470219	-2.984832	0.042361
C	3.008714	-0.502438	-0.206282
C	1.920003	-2.763246	0.107828
C	-4.434693	0.411664	1.774376
C	0.781900	-3.550939	0.197938
C	-5.556825	0.921470	-0.890679
C	3.636208	2.395814	2.497259
C	2.435558	2.191381	3.352975
C	1.266888	1.682898	2.986257
H	3.809930	3.584226	-1.843410
H	2.753541	2.493591	-2.736877
H	2.262816	3.093425	-1.146310
H	5.636275	1.881082	-2.204280
H	5.514778	0.253030	-1.543563
H	4.540740	0.723488	-2.941680
H	0.439627	0.211285	-0.533284
H	-4.017875	-0.139957	-2.804295
H	-1.354898	-3.602914	0.120129
H	-4.146836	1.422023	2.056750
H	-5.509730	0.350110	1.665415
H	-4.163859	-0.264645	2.577180
H	0.872030	-4.611109	0.389692
H	3.950071	3.443559	2.532209
H	4.470216	1.798846	2.879165
H	2.586112	2.501374	4.382122
H	0.467547	1.576189	3.707732
H	1.050630	1.350608	1.979232

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	1.723613
F2	C29	1.333271
F3	C29	1.327218
F4	C29	1.334424
O5	C13	1.439882
O5	C25	1.325388
O6	C30	1.424244
O6	C23	1.319801
O7	C16	1.210117
O8	C21	1.212783
O9	C23	1.202843
O10	C25	1.203011
N11	C21	1.389488
N11	C14	1.427535
N11	C16	1.381251
N12	C27	1.465749
N12	C15	1.372553
N12	C16	1.381711
C13	C18	1.519484
C13	C17	1.525057
C13	C23	1.529109
C14	C24	1.383381
C14	C20	1.380157
C15	C29	1.515994
C15	C22	1.341394
C17	H33	1.089511
C17	H35	1.089914
C17	H34	1.090390
C18	H36	1.088774
C18	H38	1.090131
C18	H37	1.088130
C19	C26	1.396976
C19	C25	1.486967
C19	C20	1.393787
C20	H39	1.081531
C21	C22	1.441335
C22	H40	1.078114
C24	H41	1.082003
C24	C28	1.382926
C26	C28	1.387032
C27	H44	1.084084
C27	H42	1.087852
C27	H43	1.082297
C28	H45	1.081135
C30	H46	1.094304
C30	C31	1.488490
C30	H47	1.094437
C31	H48	1.085314
C31	C32	1.326208
C32	H50	1.082259
C32	H49	1.082062

Solvation input


CPCM Dielectric	-0.04774500Eh
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	-2093.81664926	Eh
Nuclear Repulsion	3567.07028527	Eh
Electronic Energy	-5660.88693454	Eh
One Electron Energy	-9971.15533304	Eh
Two Electron Energy	4310.26839850	Eh
Potential Energy	-4180.63796899	Eh
Kinetic Energy	2086.82131973	Eh
Virial Ratio	2.00335215
Dispersion correction	-0.028448042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.93581	-33.26524	-3.32943
y	17.40309	-16.33237	1.07072
z	8.91119	-8.60771	0.30348
μ [Debye]			8.92298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81664926	Eh
Final Single Point Energy	-2093.84509731
CPCM Dielectric	-0.047745	Eh
Nuclear Repulsion	3567.07028527	Eh
Dispersion correction	-0.028448042	Eh

Report data

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