butafenacil_CONF604_octanol

Title:	butafenacil_CONF604_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364850
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_CONF604_octanol
Cl	3.353841	-2.872427	-0.080360
F	-6.800172	0.113741	-1.620816
F	-6.916458	0.073932	0.517300
F	-6.180809	1.829910	-0.500025
O	2.260005	1.207021	-0.127486
O	4.547328	0.950597	1.143123
O	-2.069384	-0.244123	1.772190
O	-2.422894	-1.793074	-2.461484
O	5.604553	2.250472	-0.343945
O	3.535879	-0.169779	-1.342706
N	-2.240294	-0.981024	-0.354014
N	-4.018483	0.163761	0.673675
C	3.196173	2.295338	-0.247725
C	-0.887870	-1.432720	-0.287873
C	-4.768207	-0.053589	-0.456034
C	-2.737589	-0.347314	0.768982
C	2.733789	3.323691	0.778986
C	3.174942	2.886903	-1.646532
C	1.461480	-0.945068	-0.458899
C	0.134787	-0.528204	-0.493424
C	-2.942308	-1.216068	-1.529982
C	-4.294064	-0.715272	-1.522129
C	4.595380	1.820483	0.146598
C	-0.609775	-2.762957	-0.028323
C	2.539363	0.048641	-0.705770
C	1.735449	-2.288183	-0.201250
C	-4.525397	0.840609	1.871239
C	0.705308	-3.189944	0.018762
C	-6.180007	0.494809	-0.510480
C	5.768380	0.387601	1.615418
C	6.474755	1.245222	2.609586
C	6.049443	2.395225	3.113553
H	1.740618	3.690221	0.517545
H	2.692251	2.906766	1.785045
H	3.412782	4.175452	0.786163
H	3.748665	3.812096	-1.669465
H	3.583332	2.219682	-2.402557
H	2.148616	3.132881	-1.919789
H	-0.103468	0.506829	-0.700515
H	-4.886267	-0.882232	-2.407580
H	-1.411471	-3.468690	0.144557
H	-5.140345	1.693551	1.609415
H	-5.084897	0.153634	2.503628
H	-3.683886	1.222477	2.436708
H	0.927956	-4.226019	0.233221
H	6.430735	0.144848	0.780328
H	5.486267	-0.560560	2.077767
H	7.424530	0.832956	2.936474
H	6.646717	2.928688	3.841260
H	5.109401	2.856511	2.836407

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	1.724862
F2	C29	1.327653
F3	C29	1.332602
F4	C29	1.335142
O5	C25	1.324499
O5	C13	1.440591
O6	C30	1.425130
O6	C23	1.323659
O7	C16	1.209782
O8	C21	1.212610
O9	C23	1.201646
O10	C25	1.202680
N11	C16	1.382031
N11	C14	1.427394
N11	C21	1.389593
N12	C16	1.382379
N12	C27	1.466030
N12	C15	1.373160
C13	C17	1.524941
C13	C18	1.518901
C13	C23	1.529300
C14	C24	1.383558
C14	C20	1.380662
C15	C29	1.515547
C15	C22	1.341341
C17	H35	1.089302
C17	H34	1.089820
C17	H33	1.090451
C18	H36	1.088883
C18	H38	1.090192
C18	H37	1.087906
C19	C26	1.394776
C19	C20	1.391072
C19	C25	1.486686
C20	H39	1.082102
C21	C22	1.441563
C22	H40	1.078241
C24	C28	1.383466
C24	H41	1.081972
C26	C28	1.386639
C27	H44	1.083383
C27	H42	1.083616
C27	H43	1.088527
C28	H45	1.081211
C30	H46	1.093169
C30	C31	1.490922
C30	H47	1.091954
C31	H48	1.085768
C31	C32	1.325662
C32	H50	1.083178
C32	H49	1.082070

Solvation input


CPCM Dielectric	-0.04934062Eh
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	-2093.81617965	Eh
Nuclear Repulsion	3507.22249295	Eh
Electronic Energy	-5601.03867260	Eh
One Electron Energy	-9851.49699260	Eh
Two Electron Energy	4250.45832000	Eh
Potential Energy	-4180.64429499	Eh
Kinetic Energy	2086.82811534	Eh
Virial Ratio	2.00334865
Dispersion correction	-0.027856953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.16904	-44.08323	-2.91419
y	21.61041	-20.83402	0.77639
z	14.21891	-12.34245	1.87646
μ [Debye]			9.02836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81617965	Eh
Final Single Point Energy	-2093.8440366
CPCM Dielectric	-0.04934062	Eh
Nuclear Repulsion	3507.22249295	Eh
Dispersion correction	-0.027856953	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License