butafenacil_CONF647_octanol

Title:	butafenacil_CONF647_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364837
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_CONF647_octanol
Cl	3.389865	-3.539454	-1.427769
F	-5.609530	2.069255	-0.179898
F	-6.557045	0.171145	0.106373
F	-5.594308	1.167078	1.763700
O	2.927764	-0.222262	1.107617
O	2.651622	2.029194	-0.177116
O	-2.285976	-2.497765	1.231664
O	-1.361440	0.570037	-1.967682
O	4.800813	2.583348	0.126034
O	3.944168	-0.582768	-0.854430
N	-1.839028	-0.985729	-0.386592
N	-3.875383	-0.936877	0.789608
C	3.832850	0.836222	1.477680
C	-0.579425	-1.616448	-0.616820
C	-4.197197	0.219035	0.124128
C	-2.645764	-1.536025	0.592163
C	5.226154	0.309744	1.773146
C	3.215424	1.460676	2.724763
C	1.817277	-1.556522	-0.437896
C	0.572029	-1.000199	-0.166736
C	-2.133966	0.151778	-1.131284
C	-3.395289	0.765780	-0.801666
C	3.843036	1.903677	0.381424
C	-0.511933	-2.811181	-1.311717
C	3.026415	-0.761749	-0.097703
C	1.878242	-2.766718	-1.125056
C	-4.727591	-1.564414	1.803820
C	0.719444	-3.398823	-1.546982
C	-5.503164	0.910608	0.458290
C	2.460747	3.046842	-1.176439
C	2.271910	4.386656	-0.549205
C	3.004387	5.448245	-0.856276
H	5.836870	1.099106	2.209063
H	5.162819	-0.494837	2.506112
H	5.740391	-0.065002	0.891347
H	3.806391	2.318587	3.044006
H	2.192938	1.795501	2.549876
H	3.208109	0.737433	3.540870
H	0.500976	-0.064988	0.372705
H	-3.652309	1.673749	-1.323614
H	-1.412940	-3.290151	-1.671770
H	-5.776140	-1.445122	1.562395
H	-4.529756	-2.629989	1.815412
H	-4.524576	-1.159958	2.793535
H	0.774051	-4.342910	-2.070983
H	1.556104	2.735129	-1.699699
H	3.285251	3.043484	-1.891314
H	1.463559	4.470276	0.171103
H	2.816636	6.413022	-0.402671
H	3.822539	5.393459	-1.565115

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	1.724459
F2	C29	1.327050
F3	C29	1.334660
F4	C29	1.333484
O5	C13	1.441012
O5	C25	1.324226
O6	C23	1.321813
O6	C30	1.438988
O7	C16	1.209691
O8	C21	1.212971
O9	C23	1.201879
O10	C25	1.202888
N11	C21	1.391214
N11	C16	1.382610
N11	C14	1.427379
N12	C15	1.372064
N12	C16	1.382001
N12	C27	1.465840
C13	C18	1.525245
C13	C17	1.518478
C13	C23	1.530144
C14	C20	1.381371
C14	C24	1.383772
C15	C29	1.515087
C15	C22	1.341298
C17	H34	1.090230
C17	H33	1.089078
C17	H35	1.087402
C18	H36	1.089573
C18	H37	1.090033
C18	H38	1.090488
C19	C25	1.486408
C19	C26	1.393011
C19	C20	1.390563
C20	H39	1.081973
C21	C22	1.441035
C22	H40	1.078377
C24	H41	1.082065
C24	C28	1.384544
C26	C28	1.385782
C27	H43	1.083846
C27	H42	1.082576
C27	H44	1.088272
C28	H45	1.081138
C30	H46	1.090571
C30	C31	1.491370
C30	H47	1.091267
C31	C32	1.325815
C31	H48	1.085941
C32	H49	1.082498
C32	H50	1.083894

Solvation input


CPCM Dielectric	-0.04724203Eh
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	-2093.81501274	Eh
Nuclear Repulsion	3549.79352386	Eh
Electronic Energy	-5643.60853660	Eh
One Electron Energy	-9936.73005094	Eh
Two Electron Energy	4293.12151435	Eh
Potential Energy	-4180.65087918	Eh
Kinetic Energy	2086.83586644	Eh
Virial Ratio	2.00334437
Dispersion correction	-0.027802264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.26313	-34.79462	-3.53149
y	17.12561	-17.00232	0.12330
z	10.94746	-9.39433	1.55313
μ [Debye]			9.81109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81501274	Eh
Final Single Point Energy	-2093.842815
CPCM Dielectric	-0.04724203	Eh
Nuclear Repulsion	3549.79352386	Eh
Dispersion correction	-0.027802264	Eh

Report data

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