butafenacil_CONF500_water

Title:	butafenacil_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364675
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_CONF500_water
Cl	3.152623	-2.857541	-1.789584
F	-6.806850	0.723073	-0.474155
F	-6.790393	-0.773277	1.056710
F	-6.229585	1.260023	1.517274
O	2.476468	0.184640	1.112926
O	5.230126	2.325271	0.870280
O	-2.014949	-1.815195	1.599240
O	-2.395032	0.221165	-2.423135
O	3.147648	2.684210	0.137669
O	3.685864	-0.119117	-0.742130
N	-2.202066	-0.779378	-0.398754
N	-3.932389	-0.668172	1.187575
C	3.522904	0.942080	1.754400
C	-0.899672	-1.255692	-0.739245
C	-4.708395	-0.033155	0.249849
C	-2.679007	-1.134180	0.848465
C	4.649097	0.020153	2.194110
C	2.855969	1.588394	2.962142
C	1.493360	-1.046991	-0.595269
C	0.217326	-0.592069	-0.272064
C	-2.903673	-0.057445	-1.354251
C	-4.248612	0.284908	-0.969886
C	3.940517	2.066822	0.804237
C	-0.770568	-2.386938	-1.526144
C	2.676995	-0.291698	-0.106460
C	1.615081	-2.186776	-1.391231
C	-4.378894	-0.985690	2.548122
C	0.489922	-2.854757	-1.848884
C	-6.146255	0.298508	0.595762
C	5.757965	3.358402	0.013961
C	5.862202	2.879303	-1.395119
C	5.316038	3.514505	-2.422694
H	5.220492	-0.393441	1.365855
H	5.337023	0.551706	2.849423
H	4.228544	-0.805320	2.768547
H	1.986459	2.178353	2.674136
H	2.541587	0.822166	3.670618
H	3.562719	2.244027	3.469707
H	0.094219	0.293586	0.336710
H	-4.859189	0.787933	-1.702413
H	-1.646541	-2.912307	-1.882488
H	-5.045272	-0.221378	2.925581
H	-4.863296	-1.957835	2.588908
H	-3.516824	-0.996237	3.203751
H	0.595218	-3.745688	-2.451732
H	6.745169	3.563909	0.426536
H	5.159915	4.267323	0.093322
H	6.448627	1.980285	-1.556242
H	5.447162	3.162702	-3.437525
H	4.728376	4.415170	-2.290006

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	1.724136
F2	C29	1.327164
F3	C29	1.332708
F4	C29	1.334406
O5	C13	1.442301
O5	C25	1.324391
O6	C23	1.316909
O6	C30	1.441963
O7	C16	1.211783
O8	C21	1.216081
O9	C23	1.205870
O10	C25	1.204856
N11	C16	1.381634
N11	C14	1.427949
N11	C21	1.387953
N12	C15	1.372866
N12	C27	1.466722
N12	C16	1.379538
C13	C23	1.530443
C13	C18	1.523537
C13	C17	1.520396
C14	C24	1.384050
C14	C20	1.380702
C15	C29	1.515618
C15	C22	1.341759
C17	H35	1.090068
C17	H34	1.088681
C17	H33	1.087915
C18	H37	1.089899
C18	H38	1.089483
C18	H36	1.089517
C19	C26	1.395522
C19	C20	1.392723
C19	C25	1.486739
C20	H39	1.081733
C21	C22	1.440070
C22	H40	1.078162
C24	C28	1.382697
C24	H41	1.081814
C26	C28	1.386228
C27	H44	1.083109
C27	H43	1.086911
C27	H42	1.081992
C28	H45	1.080866
C30	H47	1.090917
C30	C31	1.491948
C30	H46	1.089506
C31	C32	1.325778
C31	H48	1.085398
C32	H49	1.082054
C32	H50	1.083582

Solvation input


CPCM Dielectric	-0.06162676Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80599635	Eh
Nuclear Repulsion	3489.99628211	Eh
Electronic Energy	-5583.80227846	Eh
One Electron Energy	-9818.53503630	Eh
Two Electron Energy	4234.73275784	Eh
Potential Energy	-4180.62575126	Eh
Kinetic Energy	2086.81975491	Eh
Virial Ratio	2.00334779
Dispersion correction	-0.026967526	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.87111	-46.23758	-1.36647
y	15.28340	-15.28966	-0.00626
z	12.66810	-10.09621	2.57189
μ [Debye]			7.40265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80599635	Eh
Final Single Point Energy	-2093.83296388
CPCM Dielectric	-0.06162676	Eh
Nuclear Repulsion	3489.99628211	Eh
Dispersion correction	-0.026967526	Eh

Report data

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