oxyfluorfen_CONF11_octanol

Title:	oxyfluorfen_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362955
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF11_octanol
Cl	-1.785361	-0.753107	-2.892130
F	-5.996458	-1.072196	0.179052
F	-4.997039	-2.106798	1.773569
F	-5.532283	-0.040022	2.009559
O	-0.070445	0.568018	-0.978960
O	4.487617	1.635337	-0.493202
O	5.920598	-0.238235	0.595465
O	4.928177	-1.310834	2.147289
N	4.916641	-0.629304	1.143783
C	1.119726	0.250067	-0.411912
C	3.454131	0.844512	-0.242728
C	-1.244287	0.171951	-0.422869
C	2.171331	1.097098	-0.723093
C	3.633344	-0.285245	0.584559
C	-3.736738	-0.528783	0.572050
C	1.300245	-0.871014	0.390776
C	2.560206	-1.113646	0.889890
C	-2.181965	-0.439053	-1.246250
C	-1.556302	0.423688	0.905419
C	-3.430632	-0.783061	-0.756563
C	-2.795637	0.068578	1.403749
C	4.305572	2.826911	-1.262785
C	-5.067253	-0.933475	1.128715
C	5.638554	3.524794	-1.348260
H	1.969297	1.957608	-1.345793
H	0.491623	-1.551976	0.616573
H	2.716797	-1.983336	1.511898
H	-0.833527	0.909497	1.548501
H	-4.144753	-1.250544	-1.420576
H	-3.018249	0.275823	2.441854
H	3.939968	2.570860	-2.261292
H	3.562915	3.470283	-0.781963
H	6.387961	2.903386	-1.838843
H	5.523701	4.435663	-1.935929
H	6.008941	3.807559	-0.362760

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	C18	1.721873
F2	C23	1.335861
F3	C23	1.340691
F4	C23	1.338057
O5	C10	1.356150
O5	C12	1.357944
O6	C22	1.430121
O6	C11	1.325230
O7	N9	1.208932
O8	N9	1.213112
N9	C14	1.441513
C10	C16	1.390582
C10	C13	1.385701
C11	C14	1.411691
C11	C13	1.392884
C12	C18	1.389432
C12	C19	1.387470
C13	H25	1.081226
C14	C17	1.389640
C15	C23	1.497973
C15	C20	1.386929
C15	C21	1.390768
C16	C17	1.376767
C16	H26	1.081001
C17	H27	1.080637
C18	C20	1.384668
C19	C21	1.382168
C19	H28	1.082575
C20	H29	1.081398
C21	H30	1.081743
C22	H32	1.093918
C22	C24	1.507046
C22	H31	1.093730
C24	H33	1.090152
C24	H34	1.090059
C24	H35	1.090116

Solvation input


CPCM Dielectric	-0.02802274Eh
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	-1693.66967437	Eh
Nuclear Repulsion	2153.93810369	Eh
Electronic Energy	-3847.60777807	Eh
One Electron Energy	-6607.25217567	Eh
Two Electron Energy	2759.64439761	Eh
Potential Energy	-3382.07334689	Eh
Kinetic Energy	1688.40367251	Eh
Virial Ratio	2.00311892
Dispersion correction	-0.015498532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.01690	-40.37899	-1.36209
y	18.92005	-17.27743	1.64261
z	-3.33420	2.55203	-0.78217
μ [Debye]			5.77680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66967437	Eh
Final Single Point Energy	-1693.68517291
CPCM Dielectric	-0.02802274	Eh
Nuclear Repulsion	2153.93810369	Eh
Dispersion correction	-0.015498532	Eh

Report data

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