butafenacil_CONF686_water

Title:	butafenacil_CONF686_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364631
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_CONF686_water
Cl	3.276039	-2.386623	-1.099124
F	-7.202065	-0.536344	-0.098016
F	-6.601879	0.553105	1.666260
F	-6.636814	1.521740	-0.241483
O	2.328524	1.285212	0.385058
O	4.813645	1.192895	-0.544833
O	-2.630023	-2.484352	1.163478
O	-2.010882	1.043292	-1.601458
O	5.624241	1.878141	1.426130
O	3.335839	-0.487080	1.309990
N	-2.329267	-0.723616	-0.213659
N	-4.437802	-1.168555	0.727975
C	3.285374	2.212799	0.939444
C	-0.972998	-1.131622	-0.402186
C	-4.907813	-0.022323	0.134074
C	-3.108376	-1.522531	0.602660
C	3.039455	2.416238	2.423215
C	3.071046	3.509632	0.168430
C	1.369717	-0.789265	-0.002412
C	0.046458	-0.405294	0.182970
C	-2.761818	0.416292	-0.880199
C	-4.136798	0.764018	-0.631033
C	4.707128	1.721595	0.660018
C	-0.689188	-2.230621	-1.195951
C	2.454261	-0.005227	0.645687
C	1.648511	-1.902562	-0.790220
C	-5.298901	-2.080890	1.488026
C	0.624640	-2.616985	-1.391329
C	-6.351673	0.378144	0.369140
C	6.076999	0.620214	-0.936067
C	7.016659	1.655842	-1.455951
C	7.516044	1.617418	-2.684301
H	3.649785	3.238231	2.793164
H	1.995893	2.686292	2.582661
H	3.263480	1.533915	3.019332
H	3.189896	3.370415	-0.905590
H	2.069888	3.895596	0.360809
H	3.788367	4.259696	0.498500
H	-0.186185	0.452142	0.800948
H	-4.507041	1.667528	-1.088052
H	-1.487388	-2.785542	-1.670442
H	-6.089723	-2.476799	0.858197
H	-4.702708	-2.916041	1.829662
H	-5.716506	-1.594088	2.363653
H	0.850063	-3.467548	-2.018925
H	5.830040	-0.104261	-1.710173
H	6.509431	0.080133	-0.091245
H	7.313639	2.444452	-0.772745
H	8.225675	2.358060	-3.029242
H	7.242736	0.839426	-3.387491

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	1.725858
F2	C29	1.333300
F3	C29	1.332567
F4	C29	1.327395
O5	C25	1.322486
O5	C13	1.443372
O6	C23	1.320051
O6	C30	1.441212
O7	C16	1.211791
O8	C21	1.215421
O9	C23	1.205210
O10	C25	1.204434
N11	C21	1.389520
N11	C16	1.382625
N11	C14	1.428803
N12	C27	1.466807
N12	C16	1.381440
N12	C15	1.373855
C13	C23	1.529949
C13	C17	1.517709
C13	C18	1.523868
C14	C24	1.385067
C14	C20	1.381756
C15	C29	1.516694
C15	C22	1.340964
C17	H34	1.089667
C17	H33	1.088594
C17	H35	1.088134
C18	H38	1.089078
C18	H36	1.089507
C18	H37	1.090090
C19	C26	1.392048
C19	C20	1.390257
C19	C25	1.486938
C20	H39	1.082227
C21	C22	1.439989
C22	H40	1.078089
C24	C28	1.383327
C24	H41	1.081759
C26	C28	1.385657
C27	H43	1.081498
C27	H44	1.085400
C27	H42	1.085738
C28	H45	1.080810
C30	C31	1.491900
C30	H46	1.088620
C30	H47	1.091975
C31	C32	1.326539
C31	H48	1.084838
C32	H50	1.083718
C32	H49	1.082179

Solvation input


CPCM Dielectric	-0.05813054Eh
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	-2093.80539008	Eh
Nuclear Repulsion	3483.24253959	Eh
Electronic Energy	-5577.04792967	Eh
One Electron Energy	-9803.89813067	Eh
Two Electron Energy	4226.85020100	Eh
Potential Energy	-4180.62246798	Eh
Kinetic Energy	2086.81707790	Eh
Virial Ratio	2.00334879
Dispersion correction	-0.027327808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.99387	-47.15121	-3.15734
y	14.40175	-14.27816	0.12359
z	0.82245	-1.51059	-0.68813
μ [Debye]			8.21971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80539008	Eh
Final Single Point Energy	-2093.83271789
CPCM Dielectric	-0.05813054	Eh
Nuclear Repulsion	3483.24253959	Eh
Dispersion correction	-0.027327808	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License