butafenacil_CONF595_octanol

Title:	butafenacil_CONF595_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364852
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_CONF595_octanol
Cl	3.342404	-2.909536	0.126731
F	-6.794016	0.012383	-1.675355
F	-6.910327	0.066231	0.461967
F	-6.195387	1.783688	-0.631786
O	2.285174	1.182374	-0.242386
O	4.491559	1.039331	1.176151
O	-2.073348	-0.155476	1.743721
O	-2.383815	-1.868508	-2.429267
O	5.639287	2.230291	-0.333231
O	3.605550	-0.298757	-1.271545
N	-2.222491	-0.973408	-0.353618
N	-4.014949	0.201422	0.614092
C	3.230374	2.254977	-0.410125
C	-0.874271	-1.432307	-0.247733
C	-4.759428	-0.077469	-0.505680
C	-2.732868	-0.299979	0.740031
C	2.703392	3.376039	0.479344
C	3.304968	2.708002	-1.858757
C	1.484511	-0.985956	-0.418698
C	0.162606	-0.557496	-0.504318
C	-2.915038	-1.262187	-1.523417
C	-4.274037	-0.780141	-1.540162
C	4.601047	1.828203	0.118882
C	-0.616964	-2.743727	0.111131
C	2.581448	-0.023041	-0.704278
C	1.736232	-2.311104	-0.062616
C	-4.528827	0.942517	1.770309
C	0.691247	-3.182166	0.206303
C	-6.178305	0.449597	-0.583851
C	5.682879	0.534795	1.775044
C	6.292826	1.468629	2.764186
C	5.812565	2.639439	3.158990
H	2.591764	3.056334	1.515400
H	3.382788	4.226911	0.452245
H	1.731362	3.712502	0.116824
H	3.873264	3.634018	-1.931139
H	3.770760	1.975945	-2.514934
H	2.299448	2.912916	-2.227268
H	-0.060378	0.462889	-0.786986
H	-4.862630	-0.997578	-2.417112
H	-1.430916	-3.423886	0.324843
H	-5.120974	1.794166	1.456728
H	-5.112806	0.298066	2.424250
H	-3.689259	1.332769	2.332446
H	0.898339	-4.202378	0.498121
H	6.413342	0.259161	1.010082
H	5.384294	-0.390097	2.272733
H	7.218522	1.095675	3.191832
H	6.338929	3.224686	3.901608
H	4.888229	3.062416	2.784815

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	1.724460
F2	C29	1.327267
F3	C29	1.332877
F4	C29	1.335061
O5	C25	1.324442
O5	C13	1.439450
O6	C30	1.425648
O6	C23	1.323678
O7	C16	1.209645
O8	C21	1.212595
O9	C23	1.201675
O10	C25	1.202745
N11	C16	1.382049
N11	C14	1.428110
N11	C21	1.389764
N12	C16	1.382388
N12	C27	1.466332
N12	C15	1.373287
C13	C18	1.519648
C13	C17	1.525007
C13	C23	1.529944
C14	C24	1.383768
C14	C20	1.380668
C15	C29	1.515626
C15	C22	1.341456
C17	H35	1.090628
C17	H34	1.089172
C17	H33	1.089993
C18	H37	1.087859
C18	H36	1.088901
C18	H38	1.090349
C19	C20	1.392243
C19	C25	1.487290
C19	C26	1.395054
C20	H39	1.082039
C21	C22	1.442057
C22	H40	1.078314
C24	C28	1.383005
C24	H41	1.082038
C26	C28	1.386744
C27	H44	1.083129
C27	H42	1.083641
C27	H43	1.088112
C28	H45	1.081146
C30	H46	1.093031
C30	C31	1.490800
C30	H47	1.091912
C31	H48	1.085766
C31	C32	1.325638
C32	H50	1.083196
C32	H49	1.082153

Solvation input


CPCM Dielectric	-0.04922206Eh
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	-2093.81619879	Eh
Nuclear Repulsion	3505.71867109	Eh
Electronic Energy	-5599.53486988	Eh
One Electron Energy	-9848.49127002	Eh
Two Electron Energy	4248.95640014	Eh
Potential Energy	-4180.63644065	Eh
Kinetic Energy	2086.82024186	Eh
Virial Ratio	2.00335245
Dispersion correction	-0.027772739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.73614	-43.70935	-2.97321
y	22.65489	-21.75810	0.89679
z	13.23727	-11.47492	1.76235
μ [Debye]			9.07607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81619879	Eh
Final Single Point Energy	-2093.84397153
CPCM Dielectric	-0.04922206	Eh
Nuclear Repulsion	3505.71867109	Eh
Dispersion correction	-0.027772739	Eh

Report data

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