butafenacil_CONF103_water

Title:	butafenacil_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364766
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_CONF103_water
Cl	3.421388	-3.273357	-0.374025
F	-5.819080	2.058842	-0.646046
F	-6.792983	0.162167	-0.446486
F	-5.984008	1.157456	1.290071
O	3.849297	-0.418997	-0.034297
O	3.610435	2.109388	-0.737270
O	-2.530708	-2.283947	1.324415
O	-1.458860	0.487777	-2.094279
O	4.866340	2.773111	0.995102
O	2.492354	0.492011	1.486482
N	-1.999626	-0.912961	-0.394368
N	-4.150186	-0.895950	0.551496
C	4.937828	0.462319	0.308631
C	-0.685107	-1.468749	-0.407642
C	-4.443289	0.209382	-0.207036
C	-2.874009	-1.417865	0.549685
C	5.964194	0.264401	-0.800584
C	5.534001	0.107261	1.659533
C	1.659023	-1.233058	0.095105
C	0.360447	-0.733128	0.111909
C	-2.280613	0.123655	-1.275819
C	-3.580671	0.717505	-1.099561
C	4.453897	1.912496	0.260215
C	-0.461932	-2.728454	-0.935345
C	2.706625	-0.312688	0.610917
C	1.872539	-2.516088	-0.411588
C	-5.091980	-1.550584	1.464858
C	0.816075	-3.257613	-0.918946
C	-5.775470	0.899920	-0.000888
C	3.043835	3.423064	-0.904639
C	1.989638	3.695662	0.116786
C	2.006607	4.758896	0.908885
H	6.340772	-0.758200	-0.779596
H	5.543243	0.460254	-1.786039
H	6.807757	0.936112	-0.648043
H	6.456103	0.664905	1.814875
H	4.869176	0.316789	2.494408
H	5.787335	-0.952492	1.674657
H	0.172834	0.251173	0.521033
H	-3.813504	1.584876	-1.696257
H	-1.277779	-3.306170	-1.348807
H	-4.898755	-2.617671	1.458534
H	-4.986836	-1.176557	2.480341
H	-6.112172	-1.422018	1.128265
H	0.990056	-4.252580	-1.303959
H	2.612529	3.398285	-1.904852
H	3.827020	4.182485	-0.890554
H	1.165649	2.990073	0.160316
H	1.203568	4.957543	1.606318
H	2.814527	5.480504	0.877427

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	1.724471
F2	C29	1.327114
F3	C29	1.333480
F4	C29	1.332812
O5	C13	1.441949
O5	C25	1.316549
O6	C30	1.440414
O6	C23	1.321049
O7	C16	1.211677
O8	C21	1.215623
O9	C23	1.204503
O10	C25	1.208332
N11	C16	1.382284
N11	C14	1.427248
N11	C21	1.389418
N12	C15	1.372239
N12	C16	1.378777
N12	C27	1.466203
C13	C18	1.518692
C13	C17	1.524125
C13	C23	1.529558
C14	C24	1.383884
C14	C20	1.379947
C15	C29	1.514611
C15	C22	1.341231
C17	H34	1.089348
C17	H33	1.089938
C17	H35	1.089065
C18	H38	1.089717
C18	H37	1.087617
C18	H36	1.088747
C19	C25	1.486813
C19	C26	1.395884
C19	C20	1.391586
C20	H39	1.082326
C21	C22	1.440096
C22	H40	1.078235
C24	C28	1.383322
C24	H41	1.081810
C26	C28	1.386863
C27	H43	1.087271
C27	H44	1.081950
C27	H42	1.084459
C28	H45	1.080955
C30	C31	1.492967
C30	H46	1.089525
C30	H47	1.091008
C31	C32	1.325962
C31	H48	1.085683
C32	H49	1.082010
C32	H50	1.083717

Solvation input


CPCM Dielectric	-0.05849651Eh
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	-2093.80528734	Eh
Nuclear Repulsion	3539.86179896	Eh
Electronic Energy	-5633.66708630	Eh
One Electron Energy	-9917.45567711	Eh
Two Electron Energy	4283.78859081	Eh
Potential Energy	-4180.63884690	Eh
Kinetic Energy	2086.83355956	Eh
Virial Ratio	2.00334082
Dispersion correction	-0.028203763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.43590	-40.59021	-2.15430
y	11.36114	-12.27874	-0.91760
z	3.92329	-4.95252	-1.02923
μ [Debye]			6.50140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80528734	Eh
Final Single Point Energy	-2093.8334911
CPCM Dielectric	-0.05849651	Eh
Nuclear Repulsion	3539.86179896	Eh
Dispersion correction	-0.028203763	Eh

Report data

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