butafenacil_CONF46_octanol

Title:	butafenacil_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364877
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_CONF46_octanol
Cl	3.381166	-3.227214	-0.333367
F	-6.859708	-0.213165	-0.591011
F	-6.285391	1.077723	1.044615
F	-6.067380	1.741991	-0.975215
O	3.811381	-0.384133	0.028743
O	3.674973	2.133960	-0.697543
O	-2.528475	-2.131325	1.534195
O	-1.548161	0.395027	-2.089720
O	5.134303	2.787608	0.868980
O	2.485927	0.502853	1.592490
N	-2.046839	-0.881799	-0.284090
N	-4.201697	-0.868991	0.659217
C	4.933891	0.442867	0.379709
C	-0.727467	-1.427310	-0.292256
C	-4.554272	0.108223	-0.237353
C	-2.903413	-1.342598	0.697411
C	5.975763	0.149064	-0.697878
C	5.483505	0.103025	1.755810
C	1.622577	-1.190133	0.179868
C	0.322465	-0.692009	0.218299
C	-2.364254	0.057510	-1.259000
C	-3.707460	0.573053	-1.168240
C	4.572353	1.922485	0.252177
C	-0.507825	-2.682300	-0.832881
C	2.680946	-0.279924	0.696473
C	1.831890	-2.468420	-0.340704
C	-5.105183	-1.431384	1.666854
C	0.770195	-3.208716	-0.839670
C	-5.955492	0.682050	-0.184206
C	3.474786	3.472333	-1.154885
C	2.546728	4.296017	-0.330590
C	1.861856	3.927290	0.742321
H	6.854224	0.775674	-0.549310
H	6.292833	-0.892257	-0.636176
H	5.587922	0.333903	-1.699735
H	6.455037	0.575085	1.893662
H	4.838680	0.421658	2.571353
H	5.631673	-0.974620	1.830994
H	0.139059	0.289775	0.635673
H	-3.989120	1.338710	-1.873255
H	-1.329664	-3.255242	-1.241774
H	-5.051685	-0.873412	2.599956
H	-6.127013	-1.456576	1.308996
H	-4.818046	-2.459191	1.858712
H	0.942014	-4.199491	-1.236847
H	3.067801	3.365436	-2.162495
H	4.436197	3.983212	-1.258055
H	2.442938	5.308212	-0.710696
H	1.208436	4.633070	1.238349
H	1.911126	2.935480	1.171149

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	1.725131
F2	C29	1.335854
F3	C29	1.332438
F4	C29	1.327286
O5	C13	1.437753
O5	C25	1.317044
O6	C30	1.428453
O6	C23	1.323624
O7	C16	1.209494
O8	C21	1.212444
O9	C23	1.201945
O10	C25	1.205661
N11	C16	1.381810
N11	C14	1.427722
N11	C21	1.390505
N12	C15	1.372259
N12	C16	1.382499
N12	C27	1.465573
C13	C18	1.520270
C13	C17	1.527420
C13	C23	1.528478
C14	C24	1.384022
C14	C20	1.379743
C15	C29	1.515097
C15	C22	1.341532
C17	H35	1.090093
C17	H34	1.090271
C17	H33	1.089223
C18	H36	1.088907
C18	H37	1.087399
C18	H38	1.090378
C19	C26	1.396003
C19	C25	1.488458
C19	C20	1.392801
C20	H39	1.082469
C21	C22	1.441605
C22	H40	1.078244
C24	C28	1.382207
C24	H41	1.082070
C26	C28	1.387156
C27	H42	1.088519
C27	H43	1.082974
C27	H44	1.084271
C28	H45	1.081160
C30	H47	1.093596
C30	H46	1.091944
C30	C31	1.489701
C31	C32	1.325197
C31	H48	1.086182
C32	H50	1.081669
C32	H49	1.082186

Solvation input


CPCM Dielectric	-0.04673771Eh
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	-2093.81428273	Eh
Nuclear Repulsion	3528.30893673	Eh
Electronic Energy	-5622.12321946	Eh
One Electron Energy	-9894.23608846	Eh
Two Electron Energy	4272.11286900	Eh
Potential Energy	-4180.63456771	Eh
Kinetic Energy	2086.82028498	Eh
Virial Ratio	2.00335151
Dispersion correction	-0.028273108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.23971	-42.04942	-1.80971
y	11.58873	-12.48129	-0.89256
z	4.51193	-5.56814	-1.05621
μ [Debye]			5.78910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81428273	Eh
Final Single Point Energy	-2093.84255584
CPCM Dielectric	-0.04673771	Eh
Nuclear Repulsion	3528.30893673	Eh
Dispersion correction	-0.028273108	Eh

Report data

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