butafenacil_CONF756_octanol

Title:	butafenacil_CONF756_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364803
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_CONF756_octanol
Cl	3.240705	-3.151201	-0.361061
F	-6.888225	0.108260	-1.412785
F	-6.927422	0.035824	0.726292
F	-6.185470	1.790579	-0.288174
O	2.183089	0.995164	0.052511
O	5.482935	2.182346	-0.025581
O	-2.080596	-0.504032	1.825064
O	-2.566661	-1.816986	-2.477419
O	4.534245	0.779942	1.436016
O	3.518600	-0.324769	-1.159372
N	-2.309222	-1.115730	-0.336988
N	-4.033758	0.021354	0.788381
C	3.114069	2.091390	0.004020
C	-0.965989	-1.598335	-0.329818
C	-4.817278	-0.123790	-0.329241
C	-2.767609	-0.532268	0.829724
C	2.576060	3.101821	1.011828
C	3.166935	2.704018	-1.386637
C	1.395409	-1.135906	-0.440840
C	0.075144	-0.695285	-0.411995
C	-3.046657	-1.274336	-1.504917
C	-4.384975	-0.742864	-1.437903
C	4.453235	1.580927	0.543220
C	-0.714093	-2.957153	-0.259189
C	2.489337	-0.136801	-0.566462
C	1.641166	-2.509089	-0.378989
C	-4.485107	0.665580	2.025135
C	0.592124	-3.410827	-0.281059
C	-6.218172	0.456122	-0.320641
C	6.789546	1.863465	0.454341
C	7.168404	2.607624	1.689998
C	6.477703	3.569223	2.286389
H	3.243320	3.961027	1.074141
H	1.597164	3.462447	0.693958
H	2.481376	2.667946	2.007350
H	3.720777	3.641440	-1.364997
H	3.626510	2.058214	-2.131413
H	2.152498	2.937016	-1.712550
H	-0.144452	0.362023	-0.476237
H	-5.002350	-0.852983	-2.315010
H	-1.528204	-3.665709	-0.181696
H	-3.618624	1.032039	2.563317
H	-5.108997	1.525951	1.813405
H	-5.018982	-0.037671	2.662151
H	0.793142	-4.471277	-0.217441
H	7.465721	2.129480	-0.360403
H	6.890567	0.786641	0.610339
H	8.129674	2.306706	2.095267
H	6.861624	4.047259	3.177938
H	5.517483	3.922939	1.930897

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	1.723704
F2	C29	1.327689
F3	C29	1.332574
F4	C29	1.335252
O5	C13	1.439023
O5	C25	1.325994
O6	C30	1.428020
O6	C23	1.321182
O7	C16	1.209746
O8	C21	1.212693
O9	C23	1.202175
O10	C25	1.202604
N11	C16	1.382665
N11	C14	1.427317
N11	C21	1.390332
N12	C16	1.382512
N12	C27	1.465709
N12	C15	1.372607
C13	C23	1.531233
C13	C18	1.520538
C13	C17	1.525156
C14	C24	1.383773
C14	C20	1.380656
C15	C29	1.516204
C15	C22	1.341369
C17	H34	1.090564
C17	H33	1.089658
C17	H35	1.090081
C18	H36	1.089022
C18	H38	1.090683
C18	H37	1.087641
C19	C20	1.392149
C19	C26	1.396372
C19	C25	1.486832
C20	H39	1.081781
C21	C22	1.441544
C22	H40	1.078237
C24	C28	1.382932
C24	H41	1.082051
C26	C28	1.386799
C27	H42	1.083847
C27	H43	1.083654
C27	H44	1.088749
C28	H45	1.081208
C30	H47	1.092745
C30	H46	1.091689
C30	C31	1.491360
C31	C32	1.325678
C31	H48	1.085742
C32	H49	1.082023
C32	H50	1.083288

Solvation input


CPCM Dielectric	-0.05088591Eh
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	-2093.81546550	Eh
Nuclear Repulsion	3475.49964786	Eh
Electronic Energy	-5569.31511336	Eh
One Electron Energy	-9788.78810267	Eh
Two Electron Energy	4219.47298931	Eh
Potential Energy	-4180.63138512	Eh
Kinetic Energy	2086.81591962	Eh
Virial Ratio	2.00335418
Dispersion correction	-0.027140328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.22120	-46.13865	-1.91745
y	26.69423	-24.60269	2.09153
z	10.81324	-10.21667	0.59656
μ [Debye]			7.36990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8154655	Eh
Final Single Point Energy	-2093.84260583
CPCM Dielectric	-0.05088591	Eh
Nuclear Repulsion	3475.49964786	Eh
Dispersion correction	-0.027140328	Eh

Report data

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