butafenacil_CONF546_water

Title:	butafenacil_CONF546_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364668
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_CONF546_water
Cl	3.192127	-3.311251	-0.004693
F	-7.116137	-0.462286	-0.227150
F	-6.328204	1.457465	0.372773
F	-6.451359	0.940922	-1.701124
O	2.236033	0.917250	0.082374
O	5.502963	2.118993	-0.266131
O	-2.450543	-1.217058	1.929198
O	-2.093227	-0.976421	-2.575515
O	4.622793	1.012743	1.467473
O	3.614803	-0.541173	-0.896850
N	-2.283651	-1.110350	-0.320658
N	-4.281202	-0.526291	0.772364
C	3.137292	2.019980	-0.135215
C	-0.953963	-1.623254	-0.232847
C	-4.791726	-0.134836	-0.440193
C	-2.974953	-0.962888	0.866258
C	2.587194	3.150599	0.726979
C	3.143262	2.424776	-1.600364
C	1.424342	-1.237295	-0.251468
C	0.117020	-0.754517	-0.291163
C	-2.771928	-0.799414	-1.582335
C	-4.103136	-0.254342	-1.585211
C	4.500630	1.630635	0.440391
C	-0.750037	-2.986533	-0.112821
C	2.551276	-0.278619	-0.394824
C	1.620536	-2.614450	-0.124037
C	-5.012098	-0.446135	2.042163
C	0.539830	-3.479707	-0.045805
C	-6.185969	0.455710	-0.494439
C	6.831696	1.925475	0.223532
C	7.225715	2.913824	1.268236
C	6.519334	3.955859	1.684406
H	2.508177	2.859033	1.773825
H	3.239816	4.020354	0.661128
H	1.600389	3.445160	0.369672
H	3.592910	1.682664	-2.256365
H	2.116432	2.594676	-1.924864
H	3.681599	3.362183	-1.729138
H	-0.067665	0.306356	-0.389944
H	-4.510444	0.049803	-2.535706
H	-1.589644	-3.667126	-0.066604
H	-4.835918	0.504787	2.539845
H	-6.073535	-0.594351	1.892216
H	-4.677696	-1.249069	2.688983
H	0.703051	-4.542587	0.063549
H	7.475606	2.033623	-0.650601
H	6.963389	0.904795	0.589127
H	8.210940	2.729776	1.684549
H	6.915218	4.617375	2.443183
H	5.535949	4.201018	1.302148

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	1.723274
F2	C29	1.333931
F3	C29	1.332592
F4	C29	1.327385
O5	C25	1.325594
O5	C13	1.440703
O6	C30	1.429248
O6	C23	1.319977
O7	C16	1.212209
O8	C21	1.215884
O9	C23	1.204829
O10	C25	1.205012
N11	C14	1.427884
N11	C21	1.388137
N11	C16	1.381453
N12	C27	1.467318
N12	C15	1.372649
N12	C16	1.380478
C13	C23	1.530229
C13	C18	1.520052
C13	C17	1.524561
C14	C20	1.380257
C14	C24	1.383662
C15	C29	1.515124
C15	C22	1.341456
C17	H35	1.090054
C17	H34	1.089369
C17	H33	1.089560
C18	H38	1.088633
C18	H37	1.090205
C18	H36	1.087773
C19	C20	1.394181
C19	C25	1.486469
C19	C26	1.396885
C20	H39	1.081350
C21	C22	1.438481
C22	H40	1.077889
C24	H41	1.081796
C24	C28	1.382559
C26	C28	1.386620
C27	H42	1.087649
C27	H43	1.082174
C27	H44	1.083930
C28	H45	1.080885
C30	H47	1.092149
C30	H46	1.091066
C30	C31	1.491138
C31	C32	1.325899
C31	H48	1.085292
C32	H49	1.081698
C32	H50	1.083176

Solvation input


CPCM Dielectric	-0.06330606Eh
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	-2093.80640201	Eh
Nuclear Repulsion	3467.15050175	Eh
Electronic Energy	-5560.95690377	Eh
One Electron Energy	-9772.16455571	Eh
Two Electron Energy	4211.20765194	Eh
Potential Energy	-4180.61229015	Eh
Kinetic Energy	2086.80588814	Eh
Virial Ratio	2.00335466
Dispersion correction	-0.027102715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.91892	-45.38698	-2.46806
y	25.13647	-23.50543	1.63104
z	8.08466	-7.85780	0.22686
μ [Debye]			7.54151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80640201	Eh
Final Single Point Energy	-2093.83350473
CPCM Dielectric	-0.06330606	Eh
Nuclear Repulsion	3467.15050175	Eh
Dispersion correction	-0.027102715	Eh

Report data

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