butafenacil_CONF101_octanol

Title:	butafenacil_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364974
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_CONF101_octanol
Cl	3.334554	-3.537969	0.346472
F	-5.536096	2.352711	-0.742899
F	-6.085726	0.856841	-2.170215
F	-6.504848	0.536502	-0.093086
O	2.932136	0.494563	-1.101816
O	2.776221	2.056192	0.991971
O	-1.665766	0.139312	1.572196
O	-2.025884	-1.770924	-2.512890
O	4.985942	2.426893	0.954888
O	3.969339	-0.653345	0.509973
N	-1.860540	-0.831078	-0.456501
N	-3.567177	0.549012	0.393736
C	3.881229	1.579372	-1.025352
C	-0.596196	-1.465130	-0.256981
C	-4.256948	0.366261	-0.779305
C	-2.324558	-0.031023	0.571669
C	3.271654	2.700620	-1.858829
C	5.236240	1.178111	-1.579973
C	1.808058	-1.340819	-0.201012
C	0.569209	-0.740169	-0.412737
C	-2.516647	-1.062456	-1.659653
C	-3.789880	-0.396610	-1.778910
C	3.971912	2.050002	0.430391
C	-0.549944	-2.805051	0.085230
C	3.028236	-0.493572	-0.222597
C	1.845773	-2.695783	0.133411
C	-4.031309	1.416901	1.480365
C	0.674203	-3.424222	0.264693
C	-5.607159	1.037280	-0.945045
C	2.653383	2.328991	2.402220
C	2.955453	1.096408	3.191884
C	2.006554	0.281936	3.635321
H	2.268976	2.963193	-1.522675
H	3.897101	3.590817	-1.796646
H	3.218701	2.403014	-2.906464
H	5.745252	0.431259	-0.975678
H	5.113674	0.782523	-2.588436
H	5.881821	2.052540	-1.649623
H	0.512405	0.307182	-0.676999
H	-4.337108	-0.542460	-2.696398
H	-1.462391	-3.372897	0.211278
H	-3.801196	2.459022	1.274186
H	-5.093069	1.294579	1.654129
H	-3.528259	1.128704	2.393755
H	0.713767	-4.475331	0.514673
H	1.615733	2.631302	2.532939
H	3.294372	3.165408	2.683784
H	3.999843	0.863229	3.370536
H	2.248055	-0.615813	4.190203
H	0.953929	0.482395	3.467903

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	1.723700
F2	C29	1.332768
F3	C29	1.327639
F4	C29	1.335087
O5	C25	1.326149
O5	C13	1.443411
O6	C30	1.441635
O6	C23	1.321018
O7	C16	1.209990
O8	C21	1.212761
O9	C23	1.202248
O10	C25	1.203271
N11	C14	1.428424
N11	C21	1.389815
N11	C16	1.382944
N12	C27	1.466087
N12	C15	1.373028
N12	C16	1.382824
C13	C18	1.518114
C13	C23	1.532613
C13	C17	1.524291
C14	C24	1.383704
C14	C20	1.381303
C15	C29	1.516841
C15	C22	1.341393
C17	H34	1.089725
C17	H33	1.089636
C17	H35	1.090373
C18	H38	1.089152
C18	H37	1.090188
C18	H36	1.087223
C19	C25	1.485641
C19	C26	1.396133
C19	C20	1.392966
C20	H39	1.081668
C21	C22	1.441768
C22	H40	1.078200
C24	C28	1.383516
C24	H41	1.082080
C26	C28	1.385797
C27	H42	1.086958
C27	H43	1.082816
C27	H44	1.081849
C28	H45	1.081150
C30	H46	1.088667
C30	H47	1.090751
C30	C31	1.494683
C31	H48	1.084914
C31	C32	1.326805
C32	H49	1.082668
C32	H50	1.084542

Solvation input


CPCM Dielectric	-0.04609317Eh
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	-2093.81345111	Eh
Nuclear Repulsion	3596.83993006	Eh
Electronic Energy	-5690.65338116	Eh
One Electron Energy	-10031.05079371	Eh
Two Electron Energy	4340.39741255	Eh
Potential Energy	-4180.63831831	Eh
Kinetic Energy	2086.82486720	Eh
Virial Ratio	2.00334891
Dispersion correction	-0.029288379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55300	-35.87136	-3.31836
y	16.02526	-14.76290	1.26236
z	9.71867	-9.64931	0.06936
μ [Debye]			9.02603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81345111	Eh
Final Single Point Energy	-2093.84273949
CPCM Dielectric	-0.04609317	Eh
Nuclear Repulsion	3596.83993006	Eh
Dispersion correction	-0.029288379	Eh

Report data

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