butafenacil_CONF122_water

Title:	butafenacil_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364758
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_CONF122_water
Cl	3.282621	-2.840749	0.796963
F	-6.980332	-0.429286	-0.487376
F	-6.347690	1.632612	-0.383737
F	-6.378639	0.608938	-2.263132
O	2.445602	1.209354	-0.517234
O	4.451993	1.489803	1.138462
O	-2.369654	-0.322532	1.849253
O	-1.873710	-1.175233	-2.568401
O	5.836400	2.154816	-0.486696
O	3.820493	-0.510229	-0.882111
N	-2.131559	-0.768220	-0.353655
N	-4.191784	-0.048570	0.522436
C	3.455413	2.169520	-0.885281
C	-0.809294	-1.242418	-0.096091
C	-4.681505	0.007265	-0.758254
C	-2.868689	-0.369520	0.745735
C	2.892326	3.519728	-0.455132
C	3.718825	2.154692	-2.381072
C	1.578950	-0.927054	-0.177732
C	0.284316	-0.459123	-0.405658
C	-2.590326	-0.791503	-1.663904
C	-3.944503	-0.330142	-1.827579
C	4.728383	1.912862	-0.078423
C	-0.640798	-2.500078	0.458103
C	2.740342	-0.082467	-0.562042
C	1.737570	-2.191858	0.395168
C	-4.963182	0.300230	1.721118
C	0.633437	-2.967682	0.714817
C	-6.111085	0.460981	-0.972027
C	5.520204	1.160316	2.023846
C	4.988379	0.339163	3.146450
C	3.753320	-0.127774	3.275395
H	1.995455	3.748920	-1.030813
H	2.640508	3.538537	0.604575
H	3.623211	4.303701	-0.648721
H	4.359352	2.992623	-2.651936
H	4.195848	1.240710	-2.728007
H	2.776826	2.279116	-2.915223
H	0.128719	0.518592	-0.840792
H	-4.335425	-0.288074	-2.831471
H	-1.497705	-3.115982	0.696689
H	-6.014097	0.074266	1.591345
H	-4.616947	-0.309242	2.548830
H	-4.837671	1.350885	1.977096
H	0.767603	-3.941209	1.164780
H	5.980910	2.076818	2.402956
H	6.299005	0.602329	1.496325
H	5.732079	0.109752	3.902350
H	3.485313	-0.730203	4.133143
H	2.963819	0.065880	2.560696

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	1.723276
F2	C29	1.335310
F3	C29	1.332211
F4	C29	1.326811
O5	C25	1.325776
O5	C13	1.441213
O6	C23	1.317642
O6	C30	1.426023
O7	C16	1.212021
O8	C21	1.216101
O9	C23	1.205376
O10	C25	1.205052
N11	C14	1.428141
N11	C21	1.388439
N11	C16	1.382382
N12	C27	1.467500
N12	C15	1.372265
N12	C16	1.379656
C13	C18	1.518880
C13	C23	1.528838
C13	C17	1.524846
C14	C24	1.384641
C14	C20	1.380350
C15	C22	1.341816
C15	C29	1.515010
C17	H35	1.089166
C17	H34	1.089378
C17	H33	1.090099
C18	H36	1.088931
C18	H38	1.090028
C18	H37	1.087786
C19	C26	1.397535
C19	C20	1.395345
C19	C25	1.486557
C20	H39	1.081424
C21	C22	1.439944
C22	H40	1.078141
C24	C28	1.381387
C24	H41	1.081920
C26	C28	1.386791
C27	H44	1.088648
C27	H42	1.082739
C27	H43	1.084639
C28	H45	1.080843
C30	C31	1.489084
C30	H47	1.093690
C30	H46	1.093595
C31	C32	1.326660
C31	H48	1.084944
C32	H50	1.082409
C32	H49	1.081887

Solvation input


CPCM Dielectric	-0.05927456Eh
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	-2093.80664204	Eh
Nuclear Repulsion	3538.94298069	Eh
Electronic Energy	-5632.74962273	Eh
One Electron Energy	-9915.14580095	Eh
Two Electron Energy	4282.39617822	Eh
Potential Energy	-4180.60290107	Eh
Kinetic Energy	2086.79625904	Eh
Virial Ratio	2.00335940
Dispersion correction	-0.028771925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.52670	-40.06278	-3.53608
y	16.25554	-15.29855	0.95699
z	11.10256	-9.60808	1.49448
μ [Debye]			10.05639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80664204	Eh
Final Single Point Energy	-2093.83541396
CPCM Dielectric	-0.05927456	Eh
Nuclear Repulsion	3538.94298069	Eh
Dispersion correction	-0.028771925	Eh

Report data

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