oxyfluorfen_CONF3_octanol

Title:	oxyfluorfen_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362946
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_CONF3_octanol
Cl	-1.054425	1.867185	1.208739
F	-4.900356	-2.595634	1.079505
F	-5.632543	-0.628151	1.531740
F	-5.981856	-1.490442	-0.408645
O	-0.210470	0.701537	-1.351831
O	4.436952	1.402233	-1.078642
O	4.764955	-1.654048	1.483802
O	5.770162	-0.543745	-0.030533
N	4.761191	-0.901253	0.531784
C	0.975638	0.284364	-0.841823
C	3.353767	0.702983	-0.771461
C	-1.373991	0.184615	-0.865697
C	2.074464	1.048292	-1.199009
C	3.484111	-0.443167	0.045453
C	-3.790509	-0.791233	0.067190
C	1.102853	-0.838492	-0.030654
C	2.362534	-1.181533	0.405449
C	-1.904967	0.658533	0.327949
C	-2.054918	-0.777011	-1.591738
C	-3.114178	0.173962	0.798966
C	-3.264148	-1.263606	-1.129532
C	4.341477	2.655634	-1.762134
C	-5.078119	-1.369088	0.570941
C	3.907623	3.780034	-0.850357
H	1.909308	1.919655	-1.817154
H	0.255340	-1.447368	0.251736
H	2.474678	-2.057349	1.028166
H	-1.636423	-1.137963	-2.522114
H	-3.507592	0.559681	1.729641
H	-3.782025	-2.014526	-1.710959
H	5.352318	2.835162	-2.125499
H	3.698179	2.569217	-2.641163
H	3.932285	4.716480	-1.408935
H	2.895038	3.652346	-0.467422
H	4.585760	3.880304	-0.002476

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	1.720480
F2	C23	1.339646
F3	C23	1.333982
F4	C23	1.338303
O5	C10	1.356832
O5	C12	1.362834
O6	C22	1.430836
O6	C11	1.325368
O7	N9	1.213694
O8	N9	1.209146
N9	C14	1.441282
C10	C16	1.391037
C10	C13	1.385130
C11	C14	1.413506
C11	C13	1.392355
C12	C19	1.384024
C12	C18	1.389721
C13	H25	1.081043
C14	C17	1.390222
C15	C23	1.498540
C15	C21	1.390085
C15	C20	1.387271
C16	C17	1.376466
C16	H26	1.081089
C17	H27	1.080466
C18	C20	1.385228
C19	C21	1.382985
C19	H28	1.082139
C20	H29	1.081531
C21	H30	1.081728
C22	H31	1.089066
C22	H32	1.092700
C22	C24	1.511239
C24	H33	1.090664
C24	H35	1.090333
C24	H34	1.090079

Solvation input


CPCM Dielectric	-0.02788784Eh
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	-1693.66746478	Eh
Nuclear Repulsion	2194.08801444	Eh
Electronic Energy	-3887.75547922	Eh
One Electron Energy	-6687.71346524	Eh
Two Electron Energy	2799.95798601	Eh
Potential Energy	-3382.08188283	Eh
Kinetic Energy	1688.41441805	Eh
Virial Ratio	2.00311123
Dispersion correction	-0.016549666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.47898	-34.28915	-1.81017
y	14.32452	-13.04901	1.27551
z	-12.49810	10.76165	-1.73645
μ [Debye]			7.15275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66746478	Eh
Final Single Point Energy	-1693.68401445
CPCM Dielectric	-0.02788784	Eh
Nuclear Repulsion	2194.08801444	Eh
Dispersion correction	-0.016549666	Eh

Report data

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