butafenacil_CONF283_octanol

Title:	butafenacil_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364917
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_CONF283_octanol
Cl	3.071353	-2.736349	-1.705872
F	-6.163206	0.921415	2.073915
F	-6.238653	2.055124	0.258054
F	-7.090242	0.091262	0.309707
O	2.218982	0.878914	0.674290
O	4.174155	1.936354	-0.782960
O	-2.591142	-2.365567	1.209868
O	-1.998939	0.949423	-1.814444
O	5.574474	1.843768	0.960492
O	3.669347	-0.779746	0.336083
N	-2.301322	-0.715740	-0.304736
N	-4.315542	-0.923336	0.888673
C	3.199281	1.686197	1.351080
C	-0.999239	-1.222429	-0.596295
C	-4.734690	0.255729	0.325448
C	-3.041339	-1.397164	0.641690
C	3.498755	1.138275	2.735750
C	2.565563	3.069798	1.446896
C	1.394180	-1.036035	-0.353387
C	0.104167	-0.599376	-0.052036
C	-2.708820	0.430040	-0.979507
C	-3.998725	0.927548	-0.572458
C	4.465302	1.796982	0.498709
C	-0.848972	-2.299080	-1.452193
C	2.557015	-0.329111	0.246148
C	1.535616	-2.126257	-1.217411
C	-5.111980	-1.723282	1.823930
C	0.420759	-2.750193	-1.758839
C	-6.070765	0.832575	0.747165
C	5.261976	2.055570	-1.715732
C	5.918432	0.738728	-1.963921
C	7.221513	0.536768	-1.826760
H	2.565370	1.004117	3.283068
H	4.028265	0.187903	2.718594
H	4.105098	1.849336	3.295004
H	3.265428	3.770727	1.901093
H	2.279012	3.456943	0.469400
H	1.676221	3.030245	2.076915
H	-0.044080	0.234527	0.619691
H	-4.331310	1.853521	-1.013477
H	-1.713246	-2.781806	-1.889006
H	-6.170400	-1.626847	1.617984
H	-4.863443	-2.770191	1.688140
H	-4.907807	-1.445645	2.856202
H	0.545020	-3.586196	-2.432947
H	5.977896	2.806958	-1.377552
H	4.789534	2.425661	-2.625998
H	5.272700	-0.065328	-2.303487
H	7.671000	-0.420036	-2.059515
H	7.889741	1.319858	-1.487588

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	1.723164
F2	C29	1.332930
F3	C29	1.327419
F4	C29	1.334259
O5	C13	1.439005
O5	C25	1.325480
O6	C23	1.321691
O6	C30	1.437926
O7	C16	1.209673
O8	C21	1.212769
O9	C23	1.202371
O10	C25	1.203513
N11	C21	1.390749
N11	C16	1.381190
N11	C14	1.427291
N12	C15	1.372262
N12	C16	1.381704
N12	C27	1.465924
C13	C23	1.530235
C13	C18	1.524838
C13	C17	1.518952
C14	C24	1.383589
C14	C20	1.379100
C15	C29	1.515154
C15	C22	1.341350
C17	H34	1.088063
C17	H33	1.090304
C17	H35	1.089048
C18	H36	1.089682
C18	H38	1.090604
C18	H37	1.089721
C19	C26	1.398258
C19	C20	1.394854
C19	C25	1.487067
C20	H39	1.081013
C21	C22	1.441200
C22	H40	1.078210
C24	C28	1.381938
C24	H41	1.082035
C26	C28	1.387569
C27	H44	1.088280
C27	H42	1.082574
C27	H43	1.084540
C28	H45	1.081094
C30	H47	1.090299
C30	H46	1.091554
C30	C31	1.492181
C31	C32	1.325753
C31	H48	1.085717
C32	H50	1.083880
C32	H49	1.082445

Solvation input


CPCM Dielectric	-0.04881822Eh
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	-2093.81522903	Eh
Nuclear Repulsion	3511.80759866	Eh
Electronic Energy	-5605.62282769	Eh
One Electron Energy	-9861.19454010	Eh
Two Electron Energy	4255.57171241	Eh
Potential Energy	-4180.65331948	Eh
Kinetic Energy	2086.83809044	Eh
Virial Ratio	2.00334340
Dispersion correction	-0.027591196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.94768	-44.31800	-3.37032
y	9.88600	-9.42121	0.46479
z	5.38857	-5.10195	0.28662
μ [Debye]			8.67838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81522903	Eh
Final Single Point Energy	-2093.84282023
CPCM Dielectric	-0.04881822	Eh
Nuclear Repulsion	3511.80759866	Eh
Dispersion correction	-0.027591196	Eh

Report data

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