acifluorfen_CONF5_octanol

Title:	acifluorfen_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365188
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H7ClF3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
acifluorfen_CONF5_octanol
Cl	-1.666967	-0.371686	-3.032878
F	-5.630204	0.065323	1.717485
F	-6.011255	-0.887550	-0.175055
F	-5.083269	-1.990742	1.417162
O	-0.016419	0.759290	-0.946630
O	5.305209	1.435008	-1.313555
O	4.749231	2.753461	0.410394
O	5.763154	-0.006848	1.156866
O	4.868958	-1.770169	1.957041
N	4.817552	-0.745701	1.320790
C	-1.230220	0.359851	-0.481135
C	1.127506	0.349604	-0.353255
C	-3.772497	-0.364142	0.345951
C	3.464144	0.806100	-0.023072
C	2.238795	1.161236	-0.554548
C	3.557396	-0.366008	0.723102
C	-2.136290	-0.170655	-1.390058
C	-1.599512	0.529223	0.844740
C	-3.411268	-0.527255	-0.982629
C	-2.865048	0.161309	1.259182
C	1.229532	-0.825590	0.382304
C	2.449850	-1.176401	0.921945
C	-5.126774	-0.791013	0.820901
C	4.599247	1.761508	-0.250033
H	2.135734	2.071307	-1.132686
H	-0.900698	0.956246	1.552677
H	-4.100595	-0.933214	-1.710405
H	-3.133202	0.300580	2.297762
H	0.379005	-1.475876	0.534973
H	2.527452	-2.088689	1.495411
H	6.010549	2.086010	-1.464407

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	C17	1.720330
F2	C23	1.338139
F3	C23	1.335498
F4	C23	1.340436
O5	C11	1.359982
O5	C12	1.352221
O6	H31	0.971630
O6	C24	1.317598
O7	C24	1.201095
O8	N10	1.211172
O9	N10	1.207059
N10	C16	1.445473
C11	C17	1.388719
C11	C18	1.386726
C12	C15	1.390765
C12	C21	1.390157
C13	C23	1.497285
C13	C19	1.386440
C13	C20	1.390523
C14	C15	1.382052
C14	C24	1.500925
C14	C16	1.392591
C15	H25	1.083095
C16	C22	1.386699
C17	C19	1.385183
C18	C20	1.381559
C18	H26	1.082527
C19	H27	1.081495
C20	H28	1.081643
C21	H29	1.081469
C21	C22	1.379658
C22	H30	1.080349

Solvation input


CPCM Dielectric	-0.03424523Eh
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	-1728.41239213	Eh
Nuclear Repulsion	2136.18658170	Eh
Electronic Energy	-3864.59897383	Eh
One Electron Energy	-6620.91283834	Eh
Two Electron Energy	2756.31386450	Eh
Potential Energy	-3451.59502848	Eh
Kinetic Energy	1723.18263634	Eh
Virial Ratio	2.00303494
Dispersion correction	-0.014749888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.75764	-22.05998	-1.30234
y	4.10897	-4.10476	0.00421
z	2.80138	-3.61243	-0.81104
μ [Debye]			3.89974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1728.41239213	Eh
Final Single Point Energy	-1728.42714202
CPCM Dielectric	-0.03424523	Eh
Nuclear Repulsion	2136.1865817	Eh
Dispersion correction	-0.014749888	Eh

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