butafenacil_CONF583_octanol

Title:	butafenacil_CONF583_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364854
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_CONF583_octanol
Cl	3.222639	-3.403953	0.448454
F	-6.185982	0.890570	-2.250123
F	-6.854488	-0.285685	-0.588912
F	-6.162026	1.735796	-0.283582
O	2.693139	0.608663	-1.037758
O	3.179442	2.311246	0.963000
O	-2.319667	-0.683345	1.815776
O	-1.738345	-0.996073	-2.659088
O	5.361996	2.301935	0.460717
O	3.826380	-0.540320	0.503008
N	-2.049491	-0.874513	-0.417055
N	-4.081437	-0.118475	0.495349
C	3.768157	1.558193	-1.192840
C	-0.763353	-1.453776	-0.194767
C	-4.538796	0.092206	-0.781627
C	-2.788581	-0.559182	0.707692
C	3.162225	2.724359	-1.964211
C	4.920567	0.943638	-1.968385
C	1.633735	-1.244982	-0.101046
C	0.375914	-0.683155	-0.313981
C	-2.463546	-0.702487	-1.732700
C	-3.794442	-0.164123	-1.867794
C	4.216888	2.068179	0.179425
C	-0.673729	-2.798772	0.119336
C	2.840390	-0.379896	-0.168164
C	1.714353	-2.601457	0.221730
C	-4.858691	0.179245	1.701567
C	0.566707	-3.372592	0.324296
C	-5.947924	0.616143	-0.973726
C	3.431293	2.738449	2.314015
C	3.762765	1.571171	3.183191
C	4.883611	1.474573	3.884630
H	2.290755	3.141315	-1.460050
H	3.901333	3.516800	-2.079975
H	2.862644	2.399957	-2.961215
H	5.423357	0.143169	-1.429716
H	4.551899	0.544825	-2.913489
H	5.661503	1.706238	-2.202745
H	0.283872	0.367658	-0.553620
H	-4.159080	0.000405	-2.869138
H	-1.566998	-3.404139	0.200586
H	-5.904938	-0.066516	1.565705
H	-4.495247	-0.440416	2.512635
H	-4.754509	1.223987	1.988506
H	0.640542	-4.424703	0.561357
H	2.495272	3.200756	2.627917
H	4.212017	3.499979	2.341199
H	3.014062	0.786846	3.238809
H	5.072110	0.626054	4.529748
H	5.650034	2.240246	3.851215

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	1.723465
F2	C29	1.327091
F3	C29	1.335378
F4	C29	1.332577
O5	C13	1.442679
O5	C25	1.324811
O6	C30	1.439157
O6	C23	1.322636
O7	C16	1.209606
O8	C21	1.212561
O9	C23	1.202098
O10	C25	1.203488
N11	C14	1.427974
N11	C21	1.389948
N11	C16	1.382296
N12	C27	1.465511
N12	C15	1.372673
N12	C16	1.382313
C13	C18	1.518946
C13	C17	1.523847
C13	C23	1.531194
C14	C24	1.384091
C14	C20	1.380579
C15	C22	1.341464
C15	C29	1.515603
C17	H34	1.089791
C17	H33	1.089720
C17	H35	1.090414
C18	H38	1.088793
C18	H37	1.090041
C18	H36	1.087986
C19	C26	1.396677
C19	C20	1.393953
C19	C25	1.486235
C20	H39	1.081715
C21	C22	1.442002
C22	H40	1.078295
C24	H41	1.082128
C24	C28	1.382013
C26	C28	1.386456
C27	H43	1.083468
C27	H44	1.088427
C27	H42	1.083277
C28	H45	1.081012
C30	H47	1.090961
C30	H46	1.090136
C30	C31	1.492608
C31	H48	1.085733
C31	C32	1.325762
C32	H49	1.082448
C32	H50	1.083871

Solvation input


CPCM Dielectric	-0.04865463Eh
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	-2093.81567440	Eh
Nuclear Repulsion	3525.79930920	Eh
Electronic Energy	-5619.61498360	Eh
One Electron Energy	-9889.11952948	Eh
Two Electron Energy	4269.50454589	Eh
Potential Energy	-4180.64473912	Eh
Kinetic Energy	2086.82906472	Eh
Virial Ratio	2.00334795
Dispersion correction	-0.027535928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.80095	-41.27604	-3.47509
y	17.29745	-16.40850	0.88895
z	9.29990	-9.10076	0.19914
μ [Debye]			9.13144

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8156744	Eh
Final Single Point Energy	-2093.84321033
CPCM Dielectric	-0.04865463	Eh
Nuclear Repulsion	3525.7993092	Eh
Dispersion correction	-0.027535928	Eh

Report data

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