butafenacil_CONF734_octanol

Title:	butafenacil_CONF734_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364809
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_CONF734_octanol
Cl	3.317960	-3.719247	0.525798
F	-6.151589	0.479993	-2.113065
F	-6.527519	0.273636	-0.012390
F	-5.620410	2.071037	-0.790060
O	2.899003	0.236473	-0.983911
O	2.793339	1.947323	0.995792
O	-1.756277	-0.128907	1.685171
O	-2.041326	-2.060492	-2.393676
O	4.979528	2.405666	0.836346
O	3.868738	-0.780340	0.756182
N	-1.905985	-1.089933	-0.348868
N	-3.609719	0.328524	0.443280
C	3.873134	1.298886	-0.997727
C	-0.639561	-1.711845	-0.125051
C	-4.292772	0.108174	-0.727633
C	-2.388479	-0.282173	0.665311
C	3.301264	2.346490	-1.946830
C	5.222755	0.807938	-1.492339
C	1.759956	-1.552054	-0.027214
C	0.517664	-0.968841	-0.258890
C	-2.542866	-1.338007	-1.558757
C	-3.815193	-0.675871	-1.705425
C	3.969644	1.927509	0.393307
C	-0.578599	-3.052202	0.212918
C	2.968387	-0.686343	-0.036165
C	1.814028	-2.906771	0.301058
C	-4.105412	1.213542	1.502668
C	0.652197	-3.654099	0.409513
C	-5.657978	0.744640	-0.909168
C	2.707923	2.540849	2.302536
C	2.668256	4.029652	2.217854
C	3.510630	4.822212	2.865618
H	2.314576	2.687682	-1.633405
H	3.963639	3.210398	-1.989803
H	3.221886	1.936055	-2.953945
H	5.722667	0.142995	-0.791756
H	5.092166	0.279881	-2.437191
H	5.880801	1.654758	-1.681031
H	0.450790	0.079018	-0.519945
H	-4.355302	-0.847936	-2.622469
H	-1.484023	-3.634447	0.322408
H	-5.069198	0.878997	1.874960
H	-3.406905	1.185031	2.328754
H	-4.166931	2.240641	1.155440
H	0.704230	-4.705998	0.653975
H	3.524034	2.190453	2.936988
H	1.773518	2.152845	2.708978
H	1.876561	4.454621	1.608054
H	3.428675	5.899880	2.808169
H	4.313163	4.426057	3.476941

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	1.724076
F2	C29	1.327802
F3	C29	1.334975
F4	C29	1.332264
O5	C13	1.441473
O5	C25	1.324623
O6	C30	1.437758
O6	C23	1.321769
O7	C16	1.209663
O8	C21	1.212690
O9	C23	1.201991
O10	C25	1.203030
N11	C16	1.383415
N11	C14	1.428530
N11	C21	1.389600
N12	C16	1.383357
N12	C27	1.466721
N12	C15	1.373373
C13	C18	1.518930
C13	C23	1.529528
C13	C17	1.524895
C14	C24	1.383653
C14	C20	1.381715
C15	C29	1.517179
C15	C22	1.341225
C17	H34	1.089461
C17	H33	1.090046
C17	H35	1.090430
C18	H36	1.087602
C18	H37	1.090249
C18	H38	1.088914
C19	C20	1.391798
C19	C25	1.486553
C19	C26	1.394971
C20	H39	1.081957
C21	C22	1.441788
C22	H40	1.078097
C24	C28	1.384120
C24	H41	1.082030
C26	C28	1.385681
C27	H43	1.082194
C27	H44	1.085949
C27	H42	1.086004
C28	H45	1.081185
C30	H47	1.090346
C30	C31	1.491737
C30	H46	1.091487
C31	C32	1.325648
C31	H48	1.085926
C32	H50	1.083842
C32	H49	1.082306

Solvation input


CPCM Dielectric	-0.04714623Eh
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	-2093.81500425	Eh
Nuclear Repulsion	3533.10475616	Eh
Electronic Energy	-5626.91976040	Eh
One Electron Energy	-9903.29302750	Eh
Two Electron Energy	4276.37326710	Eh
Potential Energy	-4180.64459717	Eh
Kinetic Energy	2086.82959292	Eh
Virial Ratio	2.00334738
Dispersion correction	-0.027335622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.05229	-38.21525	-3.16297
y	25.19113	-23.76110	1.43003
z	7.00515	-7.10007	-0.09492
μ [Debye]			8.82643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81500425	Eh
Final Single Point Energy	-2093.84233987
CPCM Dielectric	-0.04714623	Eh
Nuclear Repulsion	3533.10475616	Eh
Dispersion correction	-0.027335622	Eh

Report data

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