butafenacil_CONF187_octanol

Title:	butafenacil_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364937
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_CONF187_octanol
Cl	3.278890	-2.891709	0.462695
F	-6.836515	0.326051	0.278680
F	-6.196184	1.907904	-1.046453
F	-6.746329	-0.007004	-1.833737
O	2.398242	1.226338	-0.367003
O	4.495319	1.220738	1.209506
O	-2.062512	0.231447	1.609476
O	-2.276325	-1.795976	-2.427311
O	5.786346	2.176117	-0.343760
O	3.746447	-0.409977	-1.071910
N	-2.167064	-0.764586	-0.413314
N	-3.966751	0.510929	0.401902
C	3.388608	2.245342	-0.601517
C	-0.843682	-1.262800	-0.216198
C	-4.696209	0.125141	-0.694896
C	-2.696200	0.006934	0.604183
C	2.846183	3.485693	0.101038
C	3.573955	2.506873	-2.085945
C	1.540485	-0.930089	-0.318985
C	0.241500	-0.457229	-0.496149
C	-2.827583	-1.125094	-1.580836
C	-4.186708	-0.652096	-1.662179
C	4.704191	1.858344	0.074575
C	-0.660397	-2.551165	0.255573
C	2.688874	-0.038754	-0.635407
C	1.716190	-2.232340	0.152957
C	-4.471681	1.399431	1.452362
C	0.621631	-3.033417	0.442369
C	-6.132197	0.594025	-0.820662
C	5.619127	0.766456	1.957056
C	5.146799	-0.099317	3.071169
C	3.894381	-0.448803	3.330405
H	1.914487	3.802748	-0.368757
H	2.657288	3.306362	1.159315
H	3.559452	4.304727	0.014307
H	2.604379	2.704322	-2.543646
H	4.189514	3.393210	-2.233191
H	4.044518	1.679935	-2.613539
H	0.074020	0.544441	-0.868978
H	-4.762649	-0.951001	-2.523091
H	-1.510307	-3.180005	0.485976
H	-3.631449	1.901871	1.915967
H	-5.106885	2.171504	1.037640
H	-5.007899	0.843581	2.217777
H	0.768154	-4.035179	0.821540
H	6.179128	1.620309	2.350377
H	6.302367	0.204405	1.313125
H	5.948692	-0.466875	3.703080
H	3.671517	-1.096998	4.167539
H	3.048716	-0.117210	2.742052

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	1.724163
F2	C29	1.332827
F3	C29	1.334674
F4	C29	1.328426
O5	C25	1.325506
O5	C13	1.440205
O6	C30	1.424130
O6	C23	1.318422
O7	C16	1.209372
O8	C21	1.212637
O9	C23	1.202931
O10	C25	1.202831
N11	C21	1.389014
N11	C14	1.427730
N11	C16	1.382219
N12	C16	1.381748
N12	C15	1.372555
N12	C27	1.465557
C13	C18	1.518644
C13	C17	1.525214
C13	C23	1.528930
C14	C24	1.384213
C14	C20	1.380195
C15	C29	1.515827
C15	C22	1.341389
C17	H33	1.090545
C17	H35	1.089537
C17	H34	1.089858
C18	H37	1.089122
C18	H38	1.087939
C18	H36	1.090208
C19	C26	1.396230
C19	C20	1.393681
C19	C25	1.487749
C20	H39	1.081847
C21	C22	1.441376
C22	H40	1.078064
C24	C28	1.382409
C24	H41	1.082069
C26	C28	1.386919
C27	H42	1.083220
C27	H43	1.082393
C27	H44	1.087363
C28	H45	1.081095
C30	H46	1.094243
C30	C31	1.487919
C30	H47	1.094242
C31	C32	1.325856
C31	H48	1.085100
C32	H50	1.082249
C32	H49	1.081951

Solvation input


CPCM Dielectric	-0.04832648Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81653803	Eh
Nuclear Repulsion	3541.01822962	Eh
Electronic Energy	-5634.83476766	Eh
One Electron Energy	-9919.17777780	Eh
Two Electron Energy	4284.34301014	Eh
Potential Energy	-4180.64543401	Eh
Kinetic Energy	2086.82889598	Eh
Virial Ratio	2.00334845
Dispersion correction	-0.028667207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.82832	-40.81116	-2.98284
y	17.53191	-16.23328	1.29863
z	12.32962	-10.83702	1.49260
μ [Debye]			9.09794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81653803	Eh
Final Single Point Energy	-2093.84520524
CPCM Dielectric	-0.04832648	Eh
Nuclear Repulsion	3541.01822962	Eh
Dispersion correction	-0.028667207	Eh

Report data

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