butafenacil_CONF259_octanol

Title:	butafenacil_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364921
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_CONF259_octanol
Cl	3.345514	-2.777587	0.392930
F	-7.038707	-0.798387	-0.238339
F	-6.549983	1.295037	-0.039455
F	-6.618511	0.383731	-1.975654
O	3.706867	-0.189767	-0.698523
O	4.608455	1.242455	1.383817
O	-2.358631	-0.712365	1.853658
O	-2.038177	-1.073724	-2.642700
O	5.066981	2.955405	0.017370
O	2.215148	1.421607	-0.324737
N	-2.216536	-0.926060	-0.388380
N	-4.244308	-0.327888	0.641980
C	4.777726	0.749632	-0.916580
C	-0.861643	-1.350449	-0.237318
C	-4.799822	-0.193222	-0.606247
C	-2.907773	-0.653302	0.777458
C	4.649875	1.391315	-2.286790
C	6.054525	-0.079183	-0.822683
C	1.495822	-0.831626	-0.227318
C	0.164680	-0.440645	-0.371639
C	-2.726730	-0.823545	-1.676395
C	-4.106936	-0.410295	-1.734060
C	4.804108	1.796431	0.199669
C	-0.588839	-2.677154	0.046159
C	2.501426	0.251802	-0.412371
C	1.760486	-2.168518	0.087619
C	-4.968003	-0.061350	1.888311
C	0.721153	-3.079952	0.218322
C	-6.264306	0.180630	-0.712604
C	4.576508	2.101824	2.537351
C	3.268808	2.813922	2.640717
C	3.157453	4.134497	2.677620
H	3.781402	2.040648	-2.375588
H	5.536676	1.983061	-2.507510
H	4.579337	0.613697	-3.047240
H	6.925342	0.565071	-0.941147
H	6.139205	-0.595621	0.132748
H	6.078051	-0.822529	-1.620160
H	-0.064745	0.592519	-0.596095
H	-4.550056	-0.308098	-2.711714
H	-1.391827	-3.395780	0.145391
H	-4.981354	1.002512	2.115494
H	-5.979217	-0.447312	1.845202
H	-4.468637	-0.579836	2.697374
H	0.936059	-4.110875	0.462871
H	5.416959	2.797637	2.522870
H	4.713219	1.422636	3.378904
H	2.384281	2.188605	2.712198
H	2.193933	4.615600	2.787147
H	4.021329	4.784952	2.605223

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	1.725252
F2	C29	1.335327
F3	C29	1.332908
F4	C29	1.327406
O5	C25	1.315277
O5	C13	1.441096
O6	C30	1.438811
O6	C23	1.321884
O7	C16	1.209649
O8	C21	1.212617
O9	C23	1.202313
O10	C25	1.207509
N11	C21	1.389169
N11	C14	1.427817
N11	C16	1.382528
N12	C27	1.465646
N12	C15	1.372881
N12	C16	1.382235
C13	C18	1.525112
C13	C17	1.518413
C13	C23	1.530521
C14	C24	1.383809
C14	C20	1.378087
C15	C29	1.515187
C15	C22	1.341333
C17	H35	1.089931
C17	H33	1.088009
C17	H34	1.088713
C18	H36	1.089688
C18	H38	1.090452
C18	H37	1.089370
C19	C26	1.398754
C19	C20	1.394860
C19	C25	1.489732
C20	H39	1.081871
C21	C22	1.441898
C22	H40	1.078243
C24	H41	1.082155
C24	C28	1.381291
C26	C28	1.388527
C27	H44	1.082948
C27	H42	1.087930
C27	H43	1.083226
C28	H45	1.081106
C30	H47	1.090045
C30	C31	1.492598
C30	H46	1.091203
C31	C32	1.325775
C31	H48	1.085596
C32	H50	1.083796
C32	H49	1.082510

Solvation input


CPCM Dielectric	-0.04686461Eh
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	-2093.81455511	Eh
Nuclear Repulsion	3506.76397437	Eh
Electronic Energy	-5600.57852948	Eh
One Electron Energy	-9851.37271312	Eh
Two Electron Energy	4250.79418363	Eh
Potential Energy	-4180.64976317	Eh
Kinetic Energy	2086.83520806	Eh
Virial Ratio	2.00334446
Dispersion correction	-0.027785862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.14468	-45.68035	-1.53566
y	15.10531	-16.33313	-1.22783
z	9.00034	-7.90398	1.09636
μ [Debye]			5.72205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81455511	Eh
Final Single Point Energy	-2093.84234098
CPCM Dielectric	-0.04686461	Eh
Nuclear Repulsion	3506.76397437	Eh
Dispersion correction	-0.027785862	Eh

Report data

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