butafenacil_CONF382_octanol

Title:	butafenacil_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/291152
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF382_octanol
Cl	3.367241	-3.333293	-0.972108
F	-5.873433	0.945774	2.250654
F	-5.712969	1.979752	0.382895
F	-6.719296	0.071110	0.490607
O	2.806702	0.255876	1.174278
O	3.044865	2.463632	-0.304885
O	-2.194186	-0.536953	-1.997737
O	-1.721990	-1.560791	2.385744
O	5.257844	2.479247	0.027966
O	3.824479	-0.371807	-0.714677
N	-1.959922	-1.047573	0.190289
N	-3.921954	-0.030982	-0.614561
C	3.852368	1.191124	1.508551
C	-0.669335	-1.589469	-0.093157
C	-4.364789	0.069978	0.680338
C	-2.663057	-0.533021	-0.882618
C	5.092084	0.456656	1.987989
C	3.271228	2.055881	2.621247
C	1.721512	-1.326564	-0.137119
C	0.455141	-0.823795	0.146522
C	-2.395549	-1.060479	1.510026
C	-3.669402	-0.417627	1.718862
C	4.153996	2.093478	0.309635
C	-0.552944	-2.874730	-0.592691
C	2.906520	-0.450373	0.059007
C	1.831000	-2.619380	-0.648689
C	-4.672321	0.439401	-1.782353
C	0.700916	-3.392215	-0.864940
C	-5.680853	0.772955	0.949196
C	3.149982	3.314250	-1.463063
C	3.529289	2.533046	-2.677322
C	2.718637	2.377219	-3.715526
H	4.824879	-0.207741	2.809927
H	5.569993	-0.132859	1.208103
H	5.824435	1.167878	2.367369
H	3.078117	1.449283	3.506477
H	3.983906	2.832415	2.898256
H	2.340411	2.537136	2.322081
H	0.343147	0.180962	0.532794
H	-4.021474	-0.341356	2.735200
H	-1.433431	-3.478717	-0.767740
H	-4.419390	-0.181291	-2.634414
H	-5.739069	0.337156	-1.629677
H	-4.427569	1.473079	-2.018238
H	0.797420	-4.399942	-1.244410
H	3.859587	4.120736	-1.267484
H	2.160164	3.753615	-1.576457
H	4.522686	2.097495	-2.697013
H	3.026848	1.822842	-4.592644
H	1.720968	2.800496	-3.732851

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	1.724618
F2	C29	1.326931
F3	C29	1.333449
F4	C29	1.334636
O5	C13	1.442167
O5	C25	1.323851
O6	C30	1.440825
O6	C23	1.320916
O7	C16	1.209688
O8	C21	1.212797
O9	C23	1.202762
O10	C25	1.203083
N11	C14	1.428148
N11	C21	1.389836
N11	C16	1.382133
N12	C27	1.465622
N12	C16	1.381564
N12	C15	1.372246
C13	C23	1.530563
C13	C18	1.524343
C13	C17	1.518618
C14	C24	1.383827
C14	C20	1.381358
C15	C29	1.516076
C15	C22	1.341586
C17	H33	1.090139
C17	H35	1.089084
C17	H34	1.088185
C18	H36	1.090360
C18	H37	1.089793
C18	H38	1.089737
C19	C25	1.486748
C19	C26	1.394656
C19	C20	1.391734
C20	H39	1.082259
C21	C22	1.442072
C22	H40	1.078293
C24	C28	1.383501
C24	H41	1.081989
C26	C28	1.386048
C27	H44	1.088134
C27	H42	1.084085
C27	H43	1.082458
C28	H45	1.081122
C30	C31	1.492842
C30	H46	1.091884
C30	H47	1.088871
C31	C32	1.326388
C31	H48	1.084864
C32	H50	1.083885
C32	H49	1.082434

Solvation input


CPCM Dielectric	-0.04796836Eh
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	-2093.81621314	Eh
Nuclear Repulsion	3540.00605435	Eh
Electronic Energy	-5633.82226749	Eh
One Electron Energy	-9917.42214599	Eh
Two Electron Energy	4283.59987850	Eh
Potential Energy	-4180.63763863	Eh
Kinetic Energy	2086.82142549	Eh
Virial Ratio	2.00335189
Dispersion correction	-0.027453100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.42996	-36.81140	-3.38144
y	16.96725	-16.07268	0.89457
z	-5.34363	5.45074	0.10711
μ [Debye]			8.89479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81621314	Eh
CPCM Dielectric	-0.04796836	Eh
Nuclear Repulsion	3540.00605435	Eh
Dispersion correction	-0.027453100	Eh

Report data

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