oxyfluorfen_CONF16_octanol

Title:	oxyfluorfen_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362952
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_CONF16_octanol
Cl	-1.561840	-1.607321	2.940692
F	-4.945642	1.653873	-0.306941
F	-5.123283	0.196709	-1.876372
F	-5.783217	-0.279590	0.115047
O	0.266574	-1.642154	0.725260
O	3.122507	2.012390	-0.466200
O	5.339225	1.215295	-1.582242
O	6.167311	-0.504323	-0.629623
N	5.229092	0.205566	-0.926090
C	1.447221	-1.124718	0.300339
C	2.872303	0.723685	-0.294229
C	-0.923866	-1.097181	0.375399
C	1.632358	0.236697	0.116792
C	3.917571	-0.203248	-0.485333
C	-3.462478	-0.171591	-0.253186
C	2.480825	-2.034725	0.118758
C	3.714723	-1.558615	-0.259689
C	-1.919267	-1.062041	1.347384
C	-1.203079	-0.655699	-0.910107
C	-3.188788	-0.610342	1.035609
C	-2.466043	-0.186157	-1.221105
C	2.103105	2.989380	-0.245984
C	-4.828274	0.346789	-0.580778
C	2.710490	4.337157	-0.542493
H	0.817526	0.922027	0.306821
H	2.317031	-3.093241	0.267882
H	4.525297	-2.257129	-0.410858
H	-0.440913	-0.691497	-1.678450
H	-3.948138	-0.600905	1.807144
H	-2.657663	0.152953	-2.230271
H	1.250955	2.793524	-0.903557
H	1.754031	2.939128	0.789624
H	3.544068	4.555157	0.125506
H	3.063199	4.396888	-1.572451
H	1.957854	5.111890	-0.401589

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	1.721544
F2	C23	1.340608
F3	C23	1.337205
F4	C23	1.337325
O5	C10	1.357286
O5	C12	1.355192
O6	C11	1.323985
O6	C22	1.429050
O7	N9	1.209222
O8	N9	1.213297
N9	C14	1.442735
C10	C13	1.386152
C10	C16	1.389036
C11	C14	1.410075
C11	C13	1.394116
C12	C19	1.387585
C12	C18	1.391694
C13	H25	1.081545
C14	C17	1.388914
C15	C23	1.497142
C15	C21	1.389231
C15	C20	1.388669
C16	C17	1.375648
C16	H26	1.081445
C17	H27	1.080650
C18	C20	1.383083
C19	H28	1.082834
C19	C21	1.382848
C20	H29	1.082575
C21	H30	1.081725
C22	H32	1.094012
C22	C24	1.507759
C22	H31	1.094039
C24	H35	1.089278
C24	H34	1.090314
C24	H33	1.090229

Solvation input


CPCM Dielectric	-0.02812593Eh
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	-1693.66907455	Eh
Nuclear Repulsion	2182.80980477	Eh
Electronic Energy	-3876.47887931	Eh
One Electron Energy	-6664.68220467	Eh
Two Electron Energy	2788.20332536	Eh
Potential Energy	-3382.07706188	Eh
Kinetic Energy	1688.40798733	Eh
Virial Ratio	2.00311600
Dispersion correction	-0.015821041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.42866	-30.29234	-1.86367
y	13.95490	-13.71402	0.24088
z	-5.70328	5.80172	0.09844
μ [Debye]			4.78304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66907455	Eh
Final Single Point Energy	-1693.68489559
CPCM Dielectric	-0.02812593	Eh
Nuclear Repulsion	2182.80980477	Eh
Dispersion correction	-0.015821041	Eh

Report data

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