butafenacil_CONF12_water

Title:	butafenacil_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364759
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_CONF12_water
Cl	3.425633	-3.200395	-0.545981
F	-6.738798	-0.062438	-0.570757
F	-6.194252	1.174080	1.115167
F	-5.966884	1.915120	-0.876958
O	3.969620	-0.457198	0.110544
O	3.832686	2.040546	-0.703336
O	-2.423922	-2.068809	1.458317
O	-1.412609	0.694305	-1.978592
O	4.885372	2.740437	1.148739
O	2.573127	0.532076	1.539102
N	-1.942805	-0.732407	-0.297637
N	-4.096054	-0.760736	0.646813
C	5.055644	0.420710	0.480218
C	-0.636529	-1.306023	-0.351880
C	-4.440818	0.272930	-0.187454
C	-2.801689	-1.238875	0.660126
C	6.129535	0.185882	-0.575438
C	5.589337	0.092514	1.862862
C	1.723552	-1.154536	0.117710
C	0.434932	-0.626465	0.187488
C	-2.242463	0.291536	-1.185602
C	-3.581227	0.805800	-1.069545
C	4.570415	1.870087	0.377653
C	-0.452627	-2.536213	-0.959592
C	2.794344	-0.291110	0.681941
C	1.897242	-2.404977	-0.479116
C	-5.001827	-1.357700	1.636149
C	0.812953	-3.089825	-1.008551
C	-5.849710	0.828773	-0.124292
C	3.169428	3.300348	-0.935254
C	1.864485	3.333428	-0.209824
C	0.697099	3.193246	-0.825449
H	6.505174	-0.834717	-0.501370
H	5.755829	0.346117	-1.585733
H	6.965978	0.863028	-0.407538
H	6.504686	0.653325	2.046960
H	4.889738	0.316751	2.664509
H	5.842533	-0.966533	1.908816
H	0.276325	0.335288	0.657280
H	-3.857421	1.616489	-1.724134
H	-1.289770	-3.070669	-1.388530
H	-4.708636	-2.387772	1.799535
H	-4.956073	-0.824534	2.582842
H	-6.019863	-1.380171	1.269959
H	0.955162	-4.060338	-1.462630
H	3.018185	3.340066	-2.012237
H	3.818976	4.128070	-0.648637
H	1.898895	3.470800	0.865995
H	-0.236116	3.218286	-0.278261
H	0.631744	3.056577	-1.898578

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	1.724279
F2	C29	1.335689
F3	C29	1.331993
F4	C29	1.326795
O5	C13	1.444586
O5	C25	1.317328
O6	C30	1.442497
O6	C23	1.319787
O7	C16	1.211861
O8	C21	1.216435
O9	C23	1.204691
O10	C25	1.208841
N11	C16	1.382571
N11	C14	1.427703
N11	C21	1.388069
N12	C16	1.379918
N12	C27	1.468188
N12	C15	1.372344
C13	C23	1.531881
C13	C18	1.517974
C13	C17	1.524072
C14	C20	1.378675
C14	C24	1.384378
C15	C29	1.515892
C15	C22	1.341988
C17	H34	1.089049
C17	H33	1.090052
C17	H35	1.089199
C18	H37	1.087363
C18	H38	1.089863
C18	H36	1.089158
C19	C25	1.486760
C19	C26	1.396414
C19	C20	1.394371
C20	H39	1.082049
C21	C22	1.438828
C22	H40	1.077955
C24	C28	1.382236
C24	H41	1.081868
C26	C28	1.387444
C27	H43	1.087468
C27	H44	1.082126
C27	H42	1.083376
C28	H45	1.080882
C30	C31	1.493392
C30	H47	1.090498
C30	H46	1.088276
C31	H48	1.085100
C31	C32	1.327191
C32	H49	1.082096
C32	H50	1.083769

Solvation input


CPCM Dielectric	-0.05606303Eh
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	-2093.80494158	Eh
Nuclear Repulsion	3572.81639021	Eh
Electronic Energy	-5666.62133179	Eh
One Electron Energy	-9983.51238780	Eh
Two Electron Energy	4316.89105601	Eh
Potential Energy	-4180.62044521	Eh
Kinetic Energy	2086.81550363	Eh
Virial Ratio	2.00334933
Dispersion correction	-0.029670356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.33790	-39.53249	-2.19459
y	9.03943	-10.09379	-1.05437
z	3.28745	-4.31183	-1.02439
μ [Debye]			6.71404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80494158	Eh
Final Single Point Energy	-2093.83461193
CPCM Dielectric	-0.05606303	Eh
Nuclear Repulsion	3572.81639021	Eh
Dispersion correction	-0.029670356	Eh

Report data

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