butafenacil_CONF161_octanol

Title:	butafenacil_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364945
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_CONF161_octanol
Cl	3.333212	-2.575051	-1.511532
F	-6.899256	0.024814	-0.003892
F	-6.257271	0.586754	1.980919
F	-6.135888	1.991962	0.371075
O	2.438712	0.899902	0.962692
O	4.367817	1.663804	-0.613386
O	-2.491530	-2.494073	1.025715
O	-1.677948	1.246201	-1.393072
O	5.822748	1.824513	1.077714
O	3.821336	-0.843234	0.773343
N	-2.090209	-0.635289	-0.192503
N	-4.199474	-1.018590	0.774607
C	3.455393	1.729163	1.554077
C	-0.776205	-1.118032	-0.469596
C	-4.585278	0.228558	0.352776
C	-2.902278	-1.450292	0.572945
C	3.773713	1.296784	2.974541
C	2.869360	3.136877	1.535463
C	1.602482	-0.987205	-0.100380
C	0.305304	-0.557699	0.177129
C	-2.448833	0.605174	-0.710943
C	-3.777953	1.032564	-0.354739
C	4.699174	1.717687	0.662656
C	-0.592493	-2.116720	-1.410828
C	2.746571	-0.335092	0.588272
C	1.778153	-2.001019	-1.045495
C	-5.062984	-1.942379	1.515711
C	0.685303	-2.558871	-1.693779
C	-5.982637	0.710650	0.682639
C	5.392742	1.554099	-1.595680
C	4.784722	1.139196	-2.890698
C	3.511458	0.840290	-3.111608
H	4.407627	2.039736	3.456614
H	2.850252	1.232263	3.550428
H	4.281656	0.336381	3.027882
H	3.597886	3.849743	1.920244
H	2.585316	3.446276	0.529749
H	1.986280	3.182942	2.173501
H	0.136271	0.216978	0.912236
H	-4.087085	2.010203	-0.688420
H	-1.438158	-2.546469	-1.931346
H	-6.093850	-1.856635	1.195488
H	-4.753450	-2.958096	1.298577
H	-4.990609	-1.776682	2.588686
H	0.834242	-3.333899	-2.432673
H	6.142170	0.819041	-1.286403
H	5.909619	2.512335	-1.706005
H	5.501348	1.076595	-3.703461
H	3.183739	0.535441	-4.096871
H	2.748607	0.884052	-2.345099

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	1.721892
F2	C29	1.334873
F3	C29	1.332781
F4	C29	1.327523
O5	C25	1.326717
O5	C13	1.439114
O6	C23	1.319464
O6	C30	1.423871
O7	C16	1.209625
O8	C21	1.212633
O9	C23	1.202540
O10	C25	1.203154
N11	C21	1.391452
N11	C16	1.381882
N11	C14	1.427035
N12	C27	1.465698
N12	C16	1.381938
N12	C15	1.371920
C13	C17	1.518551
C13	C18	1.524939
C13	C23	1.530279
C14	C24	1.384574
C14	C20	1.379090
C15	C29	1.514541
C15	C22	1.341185
C17	H33	1.089137
C17	H34	1.090224
C17	H35	1.087762
C18	H38	1.090433
C18	H36	1.089488
C18	H37	1.089894
C19	C26	1.397112
C19	C20	1.394330
C19	C25	1.486080
C20	H39	1.081240
C21	C22	1.440869
C22	H40	1.078278
C24	C28	1.381420
C24	H41	1.082022
C26	C28	1.387729
C27	H44	1.088103
C27	H42	1.082857
C27	H43	1.083808
C28	H45	1.081118
C30	H47	1.094326
C30	H46	1.094351
C30	C31	1.489599
C31	C32	1.326404
C31	H48	1.085383
C32	H49	1.082163
C32	H50	1.082309

Solvation input


CPCM Dielectric	-0.04747224Eh
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	-2093.81532730	Eh
Nuclear Repulsion	3557.23015724	Eh
Electronic Energy	-5651.04548454	Eh
One Electron Energy	-9951.77998955	Eh
Two Electron Energy	4300.73450502	Eh
Potential Energy	-4180.65186019	Eh
Kinetic Energy	2086.83653289	Eh
Virial Ratio	2.00334420
Dispersion correction	-0.029215244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.02604	-38.35354	-3.32751
y	10.34181	-10.01667	0.32514
z	2.25552	-2.22904	0.02648
μ [Debye]			8.49839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8153273	Eh
Final Single Point Energy	-2093.84454254
CPCM Dielectric	-0.04747224	Eh
Nuclear Repulsion	3557.23015724	Eh
Dispersion correction	-0.029215244	Eh

Report data

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