butafenacil_CONF438_water

Title:	butafenacil_CONF438_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364693
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_CONF438_water
Cl	3.364865	-3.695090	0.426278
F	-5.415540	2.388890	-0.701220
F	-6.006886	0.815416	-2.023816
F	-6.302470	0.583113	0.085968
O	3.264420	0.153683	-0.923423
O	2.851799	2.124133	0.734218
O	-1.748552	-0.323510	1.766601
O	-1.726312	-1.379978	-2.632505
O	5.049593	2.513407	0.967006
O	3.858806	-0.680067	1.070222
N	-1.737700	-0.840226	-0.432149
N	-3.456101	0.466819	0.496584
C	4.273119	1.185551	-0.889303
C	-0.501798	-1.528799	-0.239508
C	-4.098109	0.426819	-0.715523
C	-2.285167	-0.237657	0.683022
C	3.940578	2.097474	-2.064680
C	5.669231	0.606846	-1.039429
C	1.884535	-1.465071	0.000829
C	0.679250	-0.811633	-0.226949
C	-2.293908	-0.838741	-1.703510
C	-3.569724	-0.177206	-1.790840
C	4.121471	1.998828	0.397521
C	-0.496317	-2.902365	-0.069134
C	3.119891	-0.646394	0.119531
C	1.884499	-2.844105	0.183626
C	-3.965892	1.148273	1.691442
C	0.702525	-3.565134	0.131708
C	-5.468014	1.062889	-0.836946
C	2.476447	2.765785	1.969461
C	1.535202	1.858161	2.684833
C	0.290840	2.194133	2.998198
H	4.626828	2.943155	-2.082196
H	4.056605	1.553018	-3.001816
H	2.922724	2.481795	-2.008412
H	5.995413	0.033443	-0.175163
H	5.699711	-0.038999	-1.916675
H	6.385982	1.410112	-1.202257
H	0.659614	0.261850	-0.364099
H	-4.076113	-0.202985	-2.742177
H	-1.421737	-3.462081	-0.090242
H	-4.607177	1.978222	1.427331
H	-4.504706	0.457800	2.336754
H	-3.128193	1.566746	2.239683
H	0.712192	-4.639053	0.253593
H	2.008679	3.718755	1.720406
H	3.361766	2.963912	2.574663
H	1.930125	0.888700	2.973190
H	-0.350740	1.522931	3.552943
H	-0.129035	3.153623	2.719838

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	1.724685
F2	C29	1.333962
F3	C29	1.326758
F4	C29	1.333519
O5	C25	1.322409
O5	C13	1.443395
O6	C30	1.441677
O6	C23	1.319520
O7	C16	1.212217
O8	C21	1.215786
O9	C23	1.204373
O10	C25	1.204551
N11	C14	1.427830
N11	C21	1.387706
N11	C16	1.380730
N12	C15	1.372216
N12	C27	1.466953
N12	C16	1.379178
C13	C18	1.518738
C13	C23	1.529815
C13	C17	1.524368
C14	C20	1.381796
C14	C24	1.384103
C15	C29	1.515245
C15	C22	1.341769
C17	H34	1.090008
C17	H35	1.089447
C17	H33	1.089230
C18	H38	1.088798
C18	H36	1.087263
C18	H37	1.089773
C19	C25	1.486750
C19	C26	1.391097
C19	C20	1.389811
C20	H39	1.082387
C21	C22	1.439778
C22	H40	1.078024
C24	C28	1.384494
C24	H41	1.081725
C26	C28	1.385511
C27	H44	1.085093
C27	H43	1.087888
C27	H42	1.081581
C28	H45	1.080857
C30	H47	1.090557
C30	H46	1.090407
C30	C31	1.490463
C31	H48	1.085803
C31	C32	1.326466
C32	H49	1.081609
C32	H50	1.083698

Solvation input


CPCM Dielectric	-0.05785788Eh
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	-2093.80552533	Eh
Nuclear Repulsion	3597.99123628	Eh
Electronic Energy	-5691.79676161	Eh
One Electron Energy	-10032.98820526	Eh
Two Electron Energy	4341.19144365	Eh
Potential Energy	-4180.62956699	Eh
Kinetic Energy	2086.82404166	Eh
Virial Ratio	2.00334551
Dispersion correction	-0.029697393	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.68067	-33.94021	-3.25954
y	17.18736	-15.86378	1.32358
z	7.63007	-7.99774	-0.36767
μ [Debye]			8.99081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80552533	Eh
Final Single Point Energy	-2093.83522272
CPCM Dielectric	-0.05785788	Eh
Nuclear Repulsion	3597.99123628	Eh
Dispersion correction	-0.029697393	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License