butafenacil_CONF110_octanol

Title:	butafenacil_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291392
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF110_octanol
Cl	3.306539	-2.513469	0.402805
F	-6.582261	1.457517	-0.179974
F	-6.656338	0.547774	-2.117863
F	-7.132550	-0.619214	-0.385579
O	3.619368	0.052394	-0.772623
O	4.503268	1.463918	1.312557
O	-2.451885	-0.553938	1.760018
O	-2.087116	-0.974627	-2.729667
O	4.999790	3.188381	-0.019075
O	2.120806	1.645129	-0.343758
N	-2.280819	-0.787259	-0.479740
N	-4.326785	-0.207580	0.525879
C	4.681623	1.000880	-0.990841
C	-0.919852	-1.184344	-0.310376
C	-4.868472	-0.071809	-0.727638
C	-2.987611	-0.513224	0.676244
C	4.532596	1.662595	-2.349044
C	5.964786	0.178563	-0.924428
C	1.426110	-0.617887	-0.271351
C	0.089909	-0.254477	-0.437869
C	-2.783863	-0.710976	-1.772606
C	-4.163481	-0.297702	-1.846730
C	4.718931	2.029753	0.139964
C	-0.623968	-2.502958	-0.012073
C	2.416370	0.479916	-0.453822
C	1.712593	-1.945378	0.061284
C	-5.057125	0.037178	1.772942
C	0.691293	-2.877581	0.184184
C	-6.323024	0.335212	-0.850914
C	4.499497	2.289609	2.473337
C	4.131626	1.469623	3.659640
C	3.819156	0.180866	3.673163
H	5.409321	2.270211	-2.568548
H	4.465450	0.895877	-3.121146
H	3.653963	2.301142	-2.418597
H	6.830317	0.828356	-1.050636
H	6.066459	-0.345633	0.025228
H	5.979528	-0.557563	-1.728751
H	-0.157034	0.772114	-0.674337
H	-4.594460	-0.193914	-2.829689
H	-1.413211	-3.237424	0.081809
H	-4.966625	1.076761	2.082282
H	-6.101550	-0.229724	1.677466
H	-4.644046	-0.595775	2.550023
H	0.922812	-3.901695	0.442297
H	3.785924	3.110507	2.351657
H	5.485752	2.741104	2.619458
H	4.130259	2.032392	4.587576
H	3.563720	-0.308342	4.604008
H	3.800253	-0.437449	2.784930

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	1.726276
F2	C29	1.333016
F3	C29	1.327193
F4	C29	1.335215
O5	C13	1.440705
O5	C25	1.315908
O6	C30	1.424496
O6	C23	1.319717
O7	C16	1.209639
O8	C21	1.212821
O9	C23	1.202744
O10	C25	1.207143
N11	C14	1.427793
N11	C21	1.389379
N11	C16	1.382371
N12	C27	1.465766
N12	C16	1.381816
N12	C15	1.372284
C13	C23	1.529278
C13	C18	1.525491
C13	C17	1.518154
C14	C24	1.383935
C14	C20	1.378595
C15	C29	1.515449
C15	C22	1.341792
C17	H34	1.090186
C17	H33	1.089048
C17	H35	1.088382
C18	H38	1.090428
C18	H36	1.089634
C18	H37	1.089479
C19	C25	1.489658
C19	C26	1.398196
C19	C20	1.394714
C20	H39	1.082029
C21	C22	1.442094
C22	H40	1.078296
C24	C28	1.381583
C24	H41	1.082201
C26	C28	1.388222
C27	H42	1.088400
C27	H44	1.084029
C27	H43	1.082209
C28	H45	1.081218
C30	C31	1.488295
C30	H47	1.094485
C30	H46	1.094471
C31	C32	1.326166
C31	H48	1.085254
C32	H50	1.082418
C32	H49	1.082148

Solvation input


CPCM Dielectric	-0.04581054Eh
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	-2093.81555753	Eh
Nuclear Repulsion	3515.46109312	Eh
Electronic Energy	-5609.27665065	Eh
One Electron Energy	-9868.38847991	Eh
Two Electron Energy	4259.11182926	Eh
Potential Energy	-4180.63259276	Eh
Kinetic Energy	2086.81703523	Eh
Virial Ratio	2.00335368
Dispersion correction	-0.028270029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.51504	-47.01518	-1.50014
y	8.23716	-9.44337	-1.20621
z	11.27940	-10.30407	0.97533
μ [Debye]			5.48500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81555753	Eh
CPCM Dielectric	-0.04581054	Eh
Nuclear Repulsion	3515.46109312	Eh
Dispersion correction	-0.028270029	Eh

Report data

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