oxyfluorfen_CONF14_octanol

Title:	oxyfluorfen_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362953
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_CONF14_octanol
Cl	-1.548092	-1.850598	2.842245
F	-4.739611	1.866569	-0.261958
F	-5.057412	0.387357	-1.787886
F	-5.699601	0.006575	0.228073
O	0.316860	-1.671583	0.661153
O	3.188555	2.053044	-0.255387
O	5.415971	1.338814	-1.395656
O	6.224450	-0.479984	-0.633477
N	5.294455	0.271366	-0.841150
C	1.505868	-1.132222	0.287607
C	2.936627	0.753641	-0.175461
C	-0.865018	-1.083111	0.353784
C	1.698311	0.236627	0.205772
C	3.980990	-0.160541	-0.427634
C	-3.381570	-0.049381	-0.200642
C	2.538006	-2.030026	0.043647
C	3.772897	-1.529188	-0.296056
C	-1.873045	-1.131803	1.311007
C	-1.124094	-0.510434	-0.883971
C	-3.131878	-0.625229	1.036505
C	-2.374170	0.011897	-1.156033
C	2.146472	3.019243	-0.091563
C	-4.720995	0.547064	-0.502891
C	1.244289	3.114786	-1.301344
H	0.882824	0.901820	0.451812
H	2.371765	-3.096056	0.112425
H	4.582242	-2.216840	-0.494341
H	-0.355766	-0.482361	-1.645632
H	-3.898434	-0.682307	1.797642
H	-2.550289	0.452865	-2.127702
H	1.583302	2.827230	0.825410
H	2.678399	3.958314	0.053261
H	0.527594	3.921507	-1.143835
H	1.816865	3.346886	-2.199484
H	0.674989	2.202997	-1.483950

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	1.722484
F2	C23	1.341450
F3	C23	1.337870
F4	C23	1.335704
O5	C12	1.355585
O5	C10	1.358008
O6	C11	1.326011
O6	C22	1.430495
O7	N9	1.209003
O8	N9	1.213485
N9	C14	1.443166
C10	C16	1.389560
C10	C13	1.384731
C11	C14	1.410679
C11	C13	1.395016
C12	C19	1.388206
C12	C18	1.390958
C13	H25	1.080757
C14	C17	1.390615
C15	C23	1.497051
C15	C21	1.389742
C15	C20	1.387256
C16	H26	1.081104
C16	C17	1.375206
C17	H27	1.080380
C18	C20	1.384424
C19	H28	1.082240
C19	C21	1.381860
C20	H29	1.081756
C21	H30	1.081486
C22	H32	1.088933
C22	H31	1.093101
C22	C24	1.512162
C24	H34	1.090123
C24	H33	1.090532
C24	H35	1.090324

Solvation input


CPCM Dielectric	-0.02854168Eh
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	-1693.66671228	Eh
Nuclear Repulsion	2205.48500184	Eh
Electronic Energy	-3899.15171412	Eh
One Electron Energy	-6709.84640548	Eh
Two Electron Energy	2810.69469135	Eh
Potential Energy	-3382.06912769	Eh
Kinetic Energy	1688.40241541	Eh
Virial Ratio	2.00311792
Dispersion correction	-0.016866236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.42242	-26.40971	-1.98729
y	10.76197	-10.54932	0.21264
z	-7.66386	7.68897	0.02511
μ [Debye]			5.08052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66671228	Eh
Final Single Point Energy	-1693.68357852
CPCM Dielectric	-0.02854168	Eh
Nuclear Repulsion	2205.48500184	Eh
Dispersion correction	-0.016866236	Eh

Report data

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