butafenacil_CONF625_water

Title:	butafenacil_CONF625_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364646
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_CONF625_water
Cl	3.366026	-3.934041	0.109975
F	-5.178381	2.450450	-0.675901
F	-6.049717	0.822471	-1.761895
F	-6.110949	0.810992	0.378732
O	3.130358	0.172532	-0.896271
O	2.428025	1.547563	1.179582
O	-1.494018	-0.356703	1.652198
O	-1.979717	-1.680001	-2.652126
O	4.466641	2.427775	1.464747
O	3.924693	-1.018393	0.827963
N	-1.736706	-1.015054	-0.498405
N	-3.264301	0.469753	0.496764
C	3.947628	1.326244	-0.616753
C	-0.505578	-1.729765	-0.391663
C	-4.032353	0.390514	-0.638110
C	-2.129401	-0.303589	0.620928
C	3.448342	2.396963	-1.582700
C	5.425058	1.055902	-0.843219
C	1.893051	-1.673814	-0.220546
C	0.679465	-1.020219	-0.404055
C	-2.420825	-1.056709	-1.705850
C	-3.662370	-0.326787	-1.709874
C	3.666915	1.815346	0.805742
C	-0.499956	-3.106388	-0.255714
C	3.108360	-0.838379	-0.038947
C	1.892242	-3.059955	-0.077238
C	-3.600820	1.276947	1.675519
C	0.705780	-3.774510	-0.118028
C	-5.355183	1.127683	-0.672833
C	1.983801	1.961463	2.471647
C	1.516290	3.376233	2.505650
C	1.422395	4.208471	1.477704
H	3.653877	2.092235	-2.609037
H	2.377692	2.572292	-1.479470
H	3.970439	3.335072	-1.401018
H	5.860593	0.387223	-0.105143
H	5.564296	0.620333	-1.832475
H	5.978628	1.993160	-0.820470
H	0.651224	0.054998	-0.516988
H	-4.267014	-0.382908	-2.600691
H	-1.426099	-3.665246	-0.249567
H	-2.683066	1.644306	2.120849
H	-4.179880	2.148210	1.400919
H	-4.142866	0.689482	2.412931
H	0.715881	-4.851356	-0.025683
H	2.761148	1.792569	3.220139
H	1.156733	1.291555	2.714085
H	1.214559	3.705581	3.494738
H	1.054615	5.215544	1.621331
H	1.698129	3.940950	0.464941

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	1.723692
F2	C29	1.334534
F3	C29	1.327248
F4	C29	1.333141
O5	C13	1.441219
O5	C25	1.325681
O6	C23	1.321481
O6	C30	1.427613
O7	C16	1.212456
O8	C21	1.215939
O9	C23	1.203710
O10	C25	1.204300
N11	C16	1.383220
N11	C14	1.427544
N11	C21	1.388408
N12	C16	1.378939
N12	C27	1.467743
N12	C15	1.372633
C13	C23	1.530200
C13	C18	1.518937
C13	C17	1.526034
C14	C24	1.383331
C14	C20	1.381281
C15	C29	1.514762
C15	C22	1.341673
C17	H33	1.090170
C17	H34	1.089811
C17	H35	1.088872
C18	H37	1.089833
C18	H36	1.087004
C18	H38	1.088765
C19	C26	1.393530
C19	C25	1.485902
C19	C20	1.390559
C20	H39	1.081500
C21	C22	1.440221
C22	H40	1.078100
C24	C28	1.385332
C24	H41	1.081712
C26	C28	1.385621
C27	H42	1.084225
C27	H43	1.081580
C27	H44	1.087523
C28	H45	1.080845
C30	H47	1.091602
C30	C31	1.490402
C30	H46	1.092261
C31	C32	1.325937
C31	H48	1.085268
C32	H50	1.083183
C32	H49	1.081706

Solvation input


CPCM Dielectric	-0.05855737Eh
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	-2093.80464477	Eh
Nuclear Repulsion	3603.01463855	Eh
Electronic Energy	-5696.81928331	Eh
One Electron Energy	-10042.65770257	Eh
Two Electron Energy	4345.83841926	Eh
Potential Energy	-4180.61388545	Eh
Kinetic Energy	2086.80924068	Eh
Virial Ratio	2.00335220
Dispersion correction	-0.029210239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.46795	-33.69046	-3.22251
y	22.82489	-21.37695	1.44794
z	7.25505	-7.34167	-0.08662
μ [Debye]			8.98251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80464477	Eh
Final Single Point Energy	-2093.833855
CPCM Dielectric	-0.05855737	Eh
Nuclear Repulsion	3603.01463855	Eh
Dispersion correction	-0.029210239	Eh

Report data

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