butafenacil_CONF798_octanol

Title:	butafenacil_CONF798_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364793
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_CONF798_octanol
Cl	3.397847	-3.615634	0.310165
F	-5.499789	2.224454	-0.257997
F	-5.917919	1.104215	-2.034027
F	-6.517089	0.322837	-0.131449
O	2.986615	0.375018	-0.967663
O	3.183458	2.168731	0.976360
O	-2.106584	-0.983894	1.853632
O	-1.569388	-0.963382	-2.637681
O	5.392889	2.328193	0.682888
O	3.938146	-0.674852	0.762556
N	-1.830185	-0.943089	-0.386171
N	-3.731981	0.011623	0.615722
C	4.043398	1.349934	-1.060188
C	-0.565920	-1.585226	-0.220264
C	-4.212513	0.290738	-0.639014
C	-2.534187	-0.659953	0.769329
C	3.497252	2.435544	-1.982011
C	5.300124	0.729815	-1.645351
C	1.829621	-1.420441	-0.065402
C	0.585551	-0.823321	-0.246485
C	-2.253070	-0.666037	-1.681040
C	-3.538790	-0.018815	-1.757145
C	4.305160	1.976899	0.308799
C	-0.498240	-2.956753	-0.046855
C	3.041561	-0.558349	-0.030816
C	1.889022	-2.799741	0.124605
C	-4.462486	0.300487	1.854316
C	0.733029	-3.565352	0.120401
C	-5.551583	0.990135	-0.764345
C	3.256988	2.759843	2.270871
C	1.888926	2.866681	2.845753
C	0.748580	2.495562	2.279348
H	3.323769	2.026541	-2.977844
H	2.561465	2.854079	-1.611611
H	4.221017	3.244777	-2.074787
H	6.034007	1.505062	-1.861790
H	5.766275	0.000097	-0.986091
H	5.056882	0.239011	-2.588203
H	0.511247	0.247279	-0.386199
H	-3.920541	0.206579	-2.740142
H	-1.398443	-3.557115	-0.043031
H	-4.987182	1.245808	1.790517
H	-5.160748	-0.499989	2.092113
H	-3.750688	0.392936	2.665828
H	0.789979	-4.637460	0.248241
H	3.714464	3.752305	2.209747
H	3.891647	2.154005	2.925281
H	1.874972	3.302664	3.839604
H	-0.188142	2.626323	2.805231
H	0.687279	2.055501	1.292343

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	1.725302
F2	C29	1.335146
F3	C29	1.326389
F4	C29	1.333434
O5	C13	1.440768
O5	C25	1.323584
O6	C23	1.319338
O6	C30	1.424984
O7	C16	1.209750
O8	C21	1.212847
O9	C23	1.202707
O10	C25	1.202862
N11	C21	1.390063
N11	C14	1.427666
N11	C16	1.382377
N12	C27	1.466695
N12	C15	1.372290
N12	C16	1.381781
C13	C23	1.528309
C13	C18	1.518658
C13	C17	1.525314
C14	C24	1.384102
C14	C20	1.380968
C15	C29	1.515906
C15	C22	1.341619
C17	H35	1.089634
C17	H34	1.089984
C17	H33	1.090442
C18	H36	1.089237
C18	H37	1.088306
C18	H38	1.090424
C19	C25	1.487682
C19	C26	1.393592
C19	C20	1.391781
C20	H39	1.082232
C21	C22	1.441445
C22	H40	1.078341
C24	H41	1.082042
C24	C28	1.383615
C26	C28	1.386542
C27	H44	1.083400
C27	H42	1.083055
C27	H43	1.088522
C28	H45	1.081204
C30	H46	1.094532
C30	H47	1.094570
C30	C31	1.487783
C31	C32	1.326248
C31	H48	1.085364
C32	H49	1.082173
C32	H50	1.082400

Solvation input


CPCM Dielectric	-0.04852756Eh
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	-2093.81686010	Eh
Nuclear Repulsion	3568.59883329	Eh
Electronic Energy	-5662.41569339	Eh
One Electron Energy	-9974.05982208	Eh
Two Electron Energy	4311.64412868	Eh
Potential Energy	-4180.63435113	Eh
Kinetic Energy	2086.81749103	Eh
Virial Ratio	2.00335409
Dispersion correction	-0.028465772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.04334	-33.23268	-3.18934
y	17.72707	-16.60965	1.11742
z	6.46009	-6.45217	0.00791
μ [Debye]			8.58984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8168601	Eh
Final Single Point Energy	-2093.84532588
CPCM Dielectric	-0.04852756	Eh
Nuclear Repulsion	3568.59883329	Eh
Dispersion correction	-0.028465772	Eh

Report data

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