butafenacil_CONF147_octanol

Title:	butafenacil_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364950
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_CONF147_octanol
Cl	3.308098	-2.484034	0.540292
F	-6.767416	1.066795	-0.021373
F	-6.645442	0.506407	-2.083054
F	-7.120076	-0.979747	-0.611174
O	3.508755	0.062828	-0.858291
O	4.892519	0.924641	1.250465
O	-2.583599	-0.865091	1.852278
O	-1.963226	-0.665925	-2.625871
O	5.378768	2.845684	0.211596
O	2.233489	1.595253	0.152128
N	-2.286372	-0.810822	-0.386407
N	-4.414309	-0.487924	0.561959
C	4.591990	0.982460	-1.093051
C	-0.924220	-1.192096	-0.194841
C	-4.897967	-0.214698	-0.692736
C	-3.066650	-0.723690	0.752244
C	4.240189	1.950607	-2.209095
C	5.772687	0.104252	-1.494771
C	1.411176	-0.616180	-0.095607
C	0.078508	-0.245642	-0.258614
C	-2.723640	-0.578309	-1.685149
C	-4.121067	-0.236995	-1.786424
C	4.967521	1.715670	0.195681
C	-0.620845	-2.520726	0.048620
C	2.422571	0.468231	-0.232566
C	1.704774	-1.950668	0.187769
C	-5.228406	-0.466018	1.781184
C	0.692651	-2.896168	0.258877
C	-6.371582	0.100937	-0.849831
C	5.240187	1.471119	2.535548
C	4.171322	2.370797	3.060935
C	4.392960	3.621774	3.440199
H	3.935167	1.389759	-3.093035
H	3.440169	2.638517	-1.942266
H	5.113838	2.540580	-2.482376
H	6.652839	0.722209	-1.669485
H	6.016449	-0.630645	-0.728024
H	5.546695	-0.425066	-2.421141
H	-0.169514	0.790361	-0.450525
H	-4.505875	-0.022921	-2.770808
H	-1.405168	-3.265481	0.088734
H	-5.250430	0.529885	2.220406
H	-6.237393	-0.807843	1.586027
H	-4.799496	-1.155699	2.499253
H	0.926670	-3.928066	0.481384
H	6.206593	1.976310	2.488664
H	5.349338	0.593288	3.172733
H	3.179417	1.939453	3.155889
H	3.601766	4.232349	3.856450
H	5.371414	4.081576	3.357027

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	1.726094
F2	C29	1.332632
F3	C29	1.326742
F4	C29	1.336068
O5	C13	1.440220
O5	C25	1.317452
O6	C30	1.439079
O6	C23	1.320576
O7	C16	1.209714
O8	C21	1.212792
O9	C23	1.202626
O10	C25	1.205786
N11	C14	1.427419
N11	C16	1.383095
N11	C21	1.389963
N12	C27	1.466200
N12	C15	1.372165
N12	C16	1.381296
C13	C18	1.525344
C13	C23	1.529526
C13	C17	1.518758
C14	C24	1.384401
C14	C20	1.380328
C15	C29	1.515205
C15	C22	1.341724
C17	H34	1.088324
C17	H35	1.089042
C17	H33	1.090385
C18	H37	1.089676
C18	H38	1.090601
C18	H36	1.089524
C19	C26	1.395478
C19	C20	1.392793
C19	C25	1.489169
C20	H39	1.082426
C21	C22	1.442066
C22	H40	1.078386
C24	C28	1.382185
C24	H41	1.082327
C26	C28	1.386874
C27	H42	1.088680
C27	H43	1.083044
C27	H44	1.084088
C28	H45	1.081244
C30	H47	1.090186
C30	H46	1.091493
C30	C31	1.492623
C31	C32	1.325861
C31	H48	1.085794
C32	H50	1.084301
C32	H49	1.082615

Solvation input


CPCM Dielectric	-0.04722689Eh
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	-2093.81502846	Eh
Nuclear Repulsion	3495.01299138	Eh
Electronic Energy	-5588.82801984	Eh
One Electron Energy	-9827.81531695	Eh
Two Electron Energy	4238.98729710	Eh
Potential Energy	-4180.63462972	Eh
Kinetic Energy	2086.81960126	Eh
Virial Ratio	2.00335220
Dispersion correction	-0.027846528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.89626	-47.57055	-1.67430
y	13.54667	-15.04948	-1.50281
z	8.76242	-8.20283	0.55959
μ [Debye]			5.89284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81502846	Eh
Final Single Point Energy	-2093.84287499
CPCM Dielectric	-0.04722689	Eh
Nuclear Repulsion	3495.01299138	Eh
Dispersion correction	-0.027846528	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License