butafenacil_CONF124_octanol

Title:	butafenacil_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364959
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_CONF124_octanol
Cl	3.451404	-3.243768	-0.687866
F	-6.429852	0.219323	1.045481
F	-5.896975	1.974342	-0.096065
F	-6.667548	0.235670	-1.081474
O	3.815208	-0.450720	0.087074
O	3.370413	1.695748	1.562339
O	-1.580123	-0.319372	1.666041
O	-2.418479	-1.587563	-2.598757
O	4.829631	2.895253	0.361625
O	2.664333	0.938543	-1.227085
N	-1.994720	-0.943536	-0.466443
N	-3.587508	0.257560	0.779575
C	4.901498	0.485238	0.237173
C	-0.679804	-1.493884	-0.534411
C	-4.471903	0.102497	-0.257593
C	-2.342271	-0.335852	0.726712
C	5.711293	0.600711	-1.042117
C	5.756284	-0.086296	1.363116
C	1.701505	-1.142700	-0.642399
C	0.402363	-0.644433	-0.642467
C	-2.815492	-1.056619	-1.583072
C	-4.139961	-0.515094	-1.401505
C	4.354418	1.841123	0.691588
C	-0.489966	-2.863262	-0.472688
C	2.778629	-0.116829	-0.654689
C	1.885084	-2.524991	-0.596010
C	-3.886245	0.984115	2.017625
C	0.793711	-3.377831	-0.524692
C	-5.879463	0.639760	-0.093640
C	2.737403	2.877534	2.082717
C	1.782525	3.461839	1.096567
C	1.828849	4.725032	0.696281
H	6.019022	-0.393372	-1.367364
H	5.168467	1.078371	-1.854900
H	6.616085	1.178294	-0.857488
H	5.179581	-0.249016	2.273306
H	6.191230	-1.037558	1.054925
H	6.573955	0.596168	1.593239
H	0.241798	0.424428	-0.699173
H	-4.837472	-0.632541	-2.215674
H	-1.332931	-3.535693	-0.383153
H	-2.966336	1.409795	2.402253
H	-4.557832	1.812934	1.831495
H	-4.308787	0.323139	2.771896
H	0.942458	-4.448453	-0.499546
H	3.483380	3.606126	2.404814
H	2.205863	2.524930	2.967051
H	0.997222	2.804026	0.736336
H	1.090620	5.128764	0.015477
H	2.598365	5.405619	1.041988

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	1.725815
F2	C29	1.333151
F3	C29	1.334699
F4	C29	1.326719
O5	C13	1.441726
O5	C25	1.317646
O6	C30	1.438094
O6	C23	1.321971
O7	C16	1.209744
O8	C21	1.212904
O9	C23	1.202453
O10	C25	1.206031
N11	C16	1.383362
N11	C14	1.427062
N11	C21	1.390437
N12	C27	1.466252
N12	C15	1.371830
N12	C16	1.380416
C13	C18	1.524814
C13	C17	1.518448
C13	C23	1.531083
C14	C20	1.379974
C14	C24	1.383851
C15	C29	1.515506
C15	C22	1.341693
C17	H33	1.090268
C17	H35	1.089192
C17	H34	1.087858
C18	H38	1.089633
C18	H37	1.090440
C18	H36	1.089729
C19	C25	1.487534
C19	C26	1.395199
C19	C20	1.391417
C20	H39	1.082340
C21	C22	1.442371
C22	H40	1.078511
C24	C28	1.383948
C24	H41	1.082021
C26	C28	1.386909
C27	H44	1.088281
C27	H42	1.084147
C27	H43	1.082873
C28	H45	1.081198
C30	H46	1.091364
C30	C31	1.491877
C30	H47	1.090372
C31	C32	1.325908
C31	H48	1.085903
C32	H49	1.082347
C32	H50	1.083913

Solvation input


CPCM Dielectric	-0.04766697Eh
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	-2093.81509992	Eh
Nuclear Repulsion	3550.11473022	Eh
Electronic Energy	-5643.92983014	Eh
One Electron Energy	-9937.57501570	Eh
Two Electron Energy	4293.64518556	Eh
Potential Energy	-4180.64488713	Eh
Kinetic Energy	2086.82978721	Eh
Virial Ratio	2.00334733
Dispersion correction	-0.028304216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.50556	-42.25043	-1.74487
y	16.95935	-17.29403	-0.33468
z	11.78350	-9.69945	2.08404
μ [Debye]			6.96092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81509992	Eh
Final Single Point Energy	-2093.84340414
CPCM Dielectric	-0.04766697	Eh
Nuclear Repulsion	3550.11473022	Eh
Dispersion correction	-0.028304216	Eh

Report data

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