oxyfluorfen_CONF17_octanol

Title:	oxyfluorfen_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362951
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_CONF17_octanol
Cl	-1.519432	-1.478885	2.981766
F	-5.474733	0.836896	0.455336
F	-4.767686	1.338644	-1.515066
F	-5.530678	-0.629296	-1.116759
O	0.273201	-1.645571	0.735862
O	3.123857	2.006391	-0.474125
O	6.164942	-0.497475	-0.652480
O	5.318201	1.190734	-1.642307
N	5.220365	0.198332	-0.959594
C	1.452316	-1.131040	0.303870
C	2.873000	0.716764	-0.303530
C	-0.912652	-1.088630	0.388531
C	1.636010	0.230058	0.115979
C	3.914897	-0.211326	-0.504757
C	-3.426936	-0.101857	-0.231650
C	2.483824	-2.041750	0.115811
C	3.714204	-1.566362	-0.275019
C	-1.889141	-0.986758	1.372967
C	-1.200292	-0.691989	-0.909814
C	-3.150148	-0.506392	1.065858
C	-2.452222	-0.195593	-1.217697
C	2.101960	2.979400	-0.244132
C	-4.799014	0.366720	-0.596909
C	2.699826	4.333164	-0.530589
H	0.821905	0.914609	0.311100
H	2.319935	-3.099562	0.268336
H	4.523141	-2.265193	-0.433571
H	-0.451619	-0.780492	-1.686577
H	-3.895271	-0.445986	1.847764
H	-2.656716	0.104749	-2.236625
H	1.248832	2.784423	-0.900561
H	1.756548	2.919958	0.792249
H	3.044801	4.408145	-1.562128
H	1.941120	5.100054	-0.374991
H	3.536023	4.550560	0.134230

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	1.722530
F2	C23	1.335994
F3	C23	1.337397
F4	C23	1.340755
O5	C10	1.357082
O5	C12	1.355385
O6	C11	1.324828
O6	C22	1.429656
O7	N9	1.212721
O8	N9	1.208524
N9	C14	1.441854
C10	C13	1.386230
C10	C16	1.388801
C11	C14	1.409749
C11	C13	1.393921
C12	C19	1.387718
C12	C18	1.390332
C13	H25	1.081411
C14	C17	1.388949
C15	C23	1.495184
C15	C21	1.389656
C15	C20	1.387007
C16	C17	1.375710
C16	H26	1.081245
C17	H27	1.080686
C18	C20	1.383910
C19	H28	1.082453
C19	C21	1.381495
C20	H29	1.081774
C21	H30	1.081775
C22	H32	1.094042
C22	C24	1.507375
C22	H31	1.093957
C24	H34	1.089938
C24	H33	1.090276
C24	H35	1.090170

Solvation input


CPCM Dielectric	-0.02807579Eh
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	-1693.66921478	Eh
Nuclear Repulsion	2185.47812069	Eh
Electronic Energy	-3879.14733547	Eh
One Electron Energy	-6670.01294542	Eh
Two Electron Energy	2790.86560995	Eh
Potential Energy	-3382.09750554	Eh
Kinetic Energy	1688.42829076	Eh
Virial Ratio	2.00310403
Dispersion correction	-0.015877894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.22457	-30.09969	-1.87512
y	13.67262	-13.42997	0.24264
z	-5.57394	5.71808	0.14414
μ [Debye]			4.81986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.66921478	Eh
Final Single Point Energy	-1693.68509268
CPCM Dielectric	-0.02807579	Eh
Nuclear Repulsion	2185.47812069	Eh
Dispersion correction	-0.015877894	Eh

Report data

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