butafenacil_CONF4_water

Title:	butafenacil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364701
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_CONF4_water
Cl	3.499042	-3.192990	-0.977681
F	-5.832529	2.040507	0.002662
F	-6.611722	0.288333	-0.954542
F	-6.270889	0.267015	1.157400
O	3.876442	-0.454790	0.063976
O	3.306317	1.594726	1.614786
O	-1.431283	-0.269499	1.584318
O	-2.390533	-1.392664	-2.698646
O	4.750126	2.894794	0.496843
O	2.804253	0.991264	-1.257588
N	-1.908141	-0.833204	-0.553913
N	-3.451645	0.354101	0.763815
C	4.938349	0.488035	0.329838
C	-0.602581	-1.398652	-0.671557
C	-4.377286	0.203126	-0.237597
C	-2.217738	-0.251440	0.662034
C	5.832947	0.670244	-0.882562
C	5.722279	-0.118192	1.487324
C	1.781111	-1.084292	-0.769704
C	0.493172	-0.560995	-0.725234
C	-2.761136	-0.905536	-1.648162
C	-4.083052	-0.387590	-1.405500
C	4.318140	1.810153	0.793997
C	-0.436691	-2.772232	-0.710026
C	2.877761	-0.083760	-0.712034
C	1.941725	-2.468035	-0.824306
C	-3.688710	1.084198	2.014183
C	0.837023	-3.305441	-0.808544
C	-5.786449	0.706999	-0.003849
C	2.527439	2.710572	2.095308
C	1.457683	3.054565	1.111954
C	0.175161	2.791190	1.330431
H	6.711734	1.251878	-0.608286
H	6.181058	-0.304807	-1.222838
H	5.342161	1.171557	-1.713364
H	5.089589	-0.324391	2.349485
H	6.191370	-1.049498	1.169847
H	6.511911	0.565458	1.796593
H	0.352830	0.512038	-0.698028
H	-4.811781	-0.501368	-2.192130
H	-1.291300	-3.433645	-0.662384
H	-4.007743	0.415099	2.809868
H	-2.768171	1.575399	2.311424
H	-4.421813	1.867733	1.875813
H	0.966695	-4.377253	-0.861793
H	3.178014	3.560201	2.305518
H	2.097060	2.366778	3.033957
H	1.768376	3.532032	0.188410
H	-0.588111	3.047546	0.607186
H	-0.158526	2.321846	2.248255

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	1.724622
F2	C29	1.334320
F3	C29	1.326715
F4	C29	1.332954
O5	C13	1.444731
O5	C25	1.318036
O6	C23	1.320564
O6	C30	1.443144
O7	C16	1.212207
O8	C21	1.215795
O9	C23	1.204723
O10	C25	1.207770
N11	C14	1.427606
N11	C16	1.383050
N11	C21	1.389321
N12	C27	1.467195
N12	C15	1.372017
N12	C16	1.378247
C13	C17	1.517702
C13	C18	1.523756
C13	C23	1.532351
C14	C20	1.380299
C14	C24	1.384096
C15	C22	1.341461
C15	C29	1.514684
C17	H33	1.088941
C17	H35	1.087390
C17	H34	1.089814
C18	H38	1.089286
C18	H37	1.090032
C18	H36	1.089099
C19	C25	1.485608
C19	C26	1.394103
C19	C20	1.390900
C20	H39	1.082514
C21	C22	1.440352
C22	H40	1.078322
C24	C28	1.384328
C24	H41	1.081709
C26	C28	1.386313
C27	H43	1.084907
C27	H44	1.081903
C27	H42	1.087470
C28	H45	1.080940
C30	H46	1.090553
C30	C31	1.493216
C30	H47	1.088339
C31	H48	1.085098
C31	C32	1.327389
C32	H50	1.083527
C32	H49	1.082306

Solvation input


CPCM Dielectric	-0.05711871Eh
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	-2093.80552941	Eh
Nuclear Repulsion	3600.20120287	Eh
Electronic Energy	-5694.00673228	Eh
One Electron Energy	-10037.72615784	Eh
Two Electron Energy	4343.71942556	Eh
Potential Energy	-4180.62598781	Eh
Kinetic Energy	2086.82045839	Eh
Virial Ratio	2.00334723
Dispersion correction	-0.030489031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.43341	-39.40294	-1.96953
y	13.43214	-13.90535	-0.47321
z	13.42242	-11.18713	2.23529
μ [Debye]			7.66743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80552941	Eh
Final Single Point Energy	-2093.83601845
CPCM Dielectric	-0.05711871	Eh
Nuclear Repulsion	3600.20120287	Eh
Dispersion correction	-0.030489031	Eh

Report data

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