butafenacil_CONF116_octanol

Title:	butafenacil_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364966
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_CONF116_octanol
Cl	3.446900	-3.249682	-0.645052
F	-6.639365	0.289048	-1.179082
F	-6.472339	0.270116	0.955461
F	-5.864681	2.010885	-0.168278
O	3.832237	-0.451319	0.042726
O	3.418575	1.674140	1.542175
O	-1.619547	-0.316486	1.695561
O	-2.391726	-1.624196	-2.569369
O	4.854869	2.893381	0.331727
O	2.642883	0.938175	-1.235964
N	-1.999049	-0.947980	-0.440555
N	-3.612613	0.260162	0.771517
C	4.919872	0.485756	0.166486
C	-0.681223	-1.494820	-0.488255
C	-4.474422	0.109436	-0.286399
C	-2.366575	-0.335392	0.744109
C	5.688335	0.617058	-1.136807
C	5.810462	-0.095529	1.259786
C	1.698447	-1.143766	-0.622936
C	0.398769	-0.646458	-0.622046
C	-2.802244	-1.076176	-1.568517
C	-4.125839	-0.521579	-1.418080
C	4.384587	1.834945	0.654844
C	-0.489091	-2.861454	-0.392104
C	2.774300	-0.116940	-0.667205
C	1.884096	-2.524955	-0.547001
C	-3.948180	0.971118	2.008601
C	0.794360	-3.376137	-0.441956
C	-5.875094	0.675753	-0.165435
C	2.813563	2.844715	2.117945
C	1.845909	3.480819	1.175773
C	1.893321	4.763012	0.839881
H	6.612897	1.165147	-0.967587
H	5.958174	-0.373943	-1.500191
H	5.131450	1.131027	-1.916113
H	6.647990	0.573253	1.453327
H	5.268543	-0.244527	2.193351
H	6.215187	-1.055600	0.939001
H	0.236763	0.420669	-0.701975
H	-4.805619	-0.636510	-2.247751
H	-1.332166	-3.529947	-0.279631
H	-3.034371	1.344372	2.454921
H	-4.570727	1.834154	1.805775
H	-4.441971	0.314421	2.722576
H	0.945917	-4.445355	-0.391135
H	3.578010	3.549827	2.451036
H	2.295402	2.466316	3.000070
H	1.051606	2.843945	0.797008
H	1.145942	5.204140	0.192932
H	2.670983	5.423825	1.207263

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	1.725456
F2	C29	1.327076
F3	C29	1.333286
F4	C29	1.335176
O5	C13	1.440964
O5	C25	1.317210
O6	C30	1.437983
O6	C23	1.321512
O7	C16	1.209822
O8	C21	1.212665
O9	C23	1.202438
O10	C25	1.205830
N11	C16	1.383390
N11	C14	1.427576
N11	C21	1.390631
N12	C15	1.372814
N12	C27	1.465756
N12	C16	1.381321
C13	C18	1.525237
C13	C17	1.518667
C13	C23	1.531449
C14	C20	1.379855
C14	C24	1.383419
C15	C29	1.515661
C15	C22	1.341787
C17	H34	1.089470
C17	H33	1.088050
C17	H35	1.087016
C18	H36	1.089119
C18	H38	1.090157
C18	H37	1.089688
C19	C25	1.487881
C19	C26	1.395677
C19	C20	1.391574
C20	H39	1.082310
C21	C22	1.442953
C22	H40	1.078733
C24	C28	1.383702
C24	H41	1.081808
C26	C28	1.386748
C27	H44	1.088504
C27	H42	1.083313
C27	H43	1.083298
C28	H45	1.081101
C30	C31	1.492873
C30	H46	1.092022
C30	H47	1.090789
C31	C32	1.326307
C31	H48	1.086273
C32	H49	1.082457
C32	H50	1.084620

Solvation input


CPCM Dielectric	-0.04748009Eh
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	-2093.81506639	Eh
Nuclear Repulsion	3545.99032188	Eh
Electronic Energy	-5639.80538827	Eh
One Electron Energy	-9929.34398153	Eh
Two Electron Energy	4289.53859326	Eh
Potential Energy	-4180.63979247	Eh
Kinetic Energy	2086.82472609	Eh
Virial Ratio	2.00334975
Dispersion correction	-0.028195391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.65281	-42.37111	-1.71830
y	16.77587	-17.12361	-0.34774
z	12.02203	-9.94227	2.07976
μ [Debye]			6.91392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81506639	Eh
Final Single Point Energy	-2093.84326178
CPCM Dielectric	-0.04748009	Eh
Nuclear Repulsion	3545.99032188	Eh
Dispersion correction	-0.028195391	Eh

Report data

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