butafenacil_CONF507_water

Title:	butafenacil_CONF507_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364674
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_CONF507_water
Cl	3.221174	-3.639958	0.220949
F	-6.896897	-0.143603	-0.104406
F	-5.938203	1.790018	-0.097596
F	-6.269714	0.754627	-1.943818
O	2.534502	0.489900	-0.763109
O	5.194973	2.305689	0.641226
O	-2.463276	-1.413955	1.908437
O	-1.829493	-1.068654	-2.557101
O	3.106958	2.074059	1.413477
O	3.721121	-0.760671	0.659221
N	-2.132381	-1.188450	-0.312715
N	-4.113892	-0.422254	0.696468
C	3.573993	1.481877	-0.873091
C	-0.835781	-1.768857	-0.160947
C	-4.574105	-0.073484	-0.549349
C	-2.883892	-1.033978	0.837205
C	2.920114	2.655046	-1.594849
C	4.742671	0.945290	-1.685229
C	1.553700	-1.485790	-0.025632
C	0.275124	-0.948488	-0.162256
C	-2.545643	-0.859998	-1.596764
C	-3.856545	-0.270128	-1.665690
C	3.925456	1.960107	0.536618
C	-0.697792	-3.140478	-0.039723
C	2.726407	-0.571170	0.006669
C	1.682648	-2.869944	0.103560
C	-4.905760	-0.284832	1.925351
C	0.564669	-3.689938	0.089942
C	-5.935082	0.584570	-0.670121
C	5.640602	2.884067	1.870375
C	5.337337	4.339567	1.982507
C	4.808120	5.117960	1.048662
H	2.618141	2.352832	-2.597813
H	2.044746	3.022162	-1.059720
H	3.631052	3.474294	-1.693849
H	5.306339	0.165916	-1.177457
H	4.365292	0.540960	-2.624554
H	5.428953	1.752639	-1.935140
H	0.143660	0.121206	-0.253290
H	-4.220671	0.009359	-2.641052
H	-1.565355	-3.786463	-0.049636
H	-5.467660	0.641554	1.927537
H	-5.576044	-1.132905	2.054481
H	-4.231142	-0.242714	2.772529
H	0.677336	-4.761510	0.176064
H	6.720359	2.728487	1.883003
H	5.231966	2.338245	2.723561
H	5.616910	4.763106	2.941880
H	4.644354	6.169713	1.241162
H	4.517389	4.760994	0.068293

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	1.724460
F2	C29	1.332425
F3	C29	1.334503
F4	C29	1.327856
O5	C25	1.324860
O5	C13	1.441061
O6	C23	1.319865
O6	C30	1.429655
O7	C16	1.211956
O8	C21	1.216000
O9	C23	1.204909
O10	C25	1.204654
N11	C21	1.388326
N11	C14	1.428663
N11	C16	1.382370
N12	C27	1.468364
N12	C15	1.373134
N12	C16	1.380910
C13	C18	1.520954
C13	C23	1.529546
C13	C17	1.524735
C14	C20	1.380984
C14	C24	1.383864
C15	C29	1.516535
C15	C22	1.341558
C17	H35	1.089220
C17	H34	1.089682
C17	H33	1.090164
C18	H38	1.088692
C18	H36	1.087648
C18	H37	1.090059
C19	C26	1.396138
C19	C20	1.393598
C19	C25	1.487553
C20	H39	1.081580
C21	C22	1.439153
C22	H40	1.077976
C24	H41	1.081693
C24	C28	1.382941
C26	C28	1.386525
C27	H44	1.083787
C27	H42	1.083479
C27	H43	1.088661
C28	H45	1.080915
C30	H47	1.092168
C30	H46	1.090981
C30	C31	1.490981
C31	C32	1.325908
C31	H48	1.085331
C32	H49	1.081693
C32	H50	1.083085

Solvation input


CPCM Dielectric	-0.06060489Eh
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	-2093.80647134	Eh
Nuclear Repulsion	3477.64740080	Eh
Electronic Energy	-5571.45387215	Eh
One Electron Energy	-9793.39747435	Eh
Two Electron Energy	4221.94360220	Eh
Potential Energy	-4180.59046661	Eh
Kinetic Energy	2086.78399526	Eh
Virial Ratio	2.00336521
Dispersion correction	-0.027090078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.62995	-43.17214	-1.54219
y	24.75106	-23.49219	1.25887
z	3.69733	-4.08109	-0.38376
μ [Debye]			5.15326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80647134	Eh
Final Single Point Energy	-2093.83356142
CPCM Dielectric	-0.06060489	Eh
Nuclear Repulsion	3477.6474008	Eh
Dispersion correction	-0.027090078	Eh

Report data

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