fluopimomide_CONF17_octanol

Title:	fluopimomide_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396830
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF17_octanol
Cl	3.934581	2.735394	1.095293
F	-1.190443	-1.190635	0.183468
F	-3.807154	2.686668	0.635497
F	-6.000319	1.241141	0.151523
F	-3.316804	-2.618600	-0.316391
F	5.209965	-2.193378	-2.097526
F	6.204169	-1.785026	-0.234981
F	4.544815	-3.153561	-0.295772
O	-5.930078	-1.304623	-0.322170
O	-1.177990	2.248006	1.814158
N	-0.205797	1.551355	-0.111780
N	1.836112	-0.051994	-0.738023
C	1.103224	2.092210	0.129524
C	2.176050	1.060253	-0.105186
C	-2.415949	0.803436	0.408368
C	-1.204571	1.605925	0.778151
C	3.489430	1.265366	0.310933
C	4.054799	-0.877015	-0.535998
C	-2.360293	-0.554636	0.161067
C	-3.677787	1.383136	0.410943
C	4.443659	0.287415	0.105042
C	-4.754390	-0.729555	-0.098758
C	-4.808517	0.645706	0.156010
C	-3.490588	-1.313339	-0.091520
C	2.736673	-0.994625	-0.952868
C	5.010222	-2.000080	-0.788715
C	-6.080945	-2.706377	-0.527753
H	1.149802	2.456498	1.155020
H	1.289548	2.958050	-0.514718
H	-0.329457	1.014281	-0.956391
H	5.458739	0.442171	0.445351
H	2.388376	-1.878265	-1.476183
H	-7.150978	-2.862559	-0.639618
H	-5.734352	-3.284023	0.329094
H	-5.584924	-3.040766	-1.438565

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	C17	1.724634
F2	C19	1.331745
F3	C20	1.329043
F4	C23	1.332274
F5	C24	1.335842
F6	C26	1.338001
F7	C26	1.333559
F8	C26	1.337952
O9	C22	1.327727
O9	C27	1.424759
O10	C16	1.219133
N11	H30	1.008518
N11	C13	1.436763
N11	C16	1.338844
N12	C25	1.321258
N12	C14	1.324060
C13	H29	1.095191
C13	C14	1.506977
C13	H28	1.089274
C14	C17	1.392908
C15	C20	1.388630
C15	C19	1.381526
C15	C16	1.499388
C17	C21	1.381786
C18	C21	1.384934
C18	C26	1.495986
C18	C25	1.387469
C19	C24	1.384557
C20	C23	1.373806
C21	H31	1.081733
C22	C23	1.399707
C22	C24	1.392139
C25	H32	1.084430
C27	H33	1.087142
C27	H35	1.089693
C27	H34	1.089949

Solvation input


CPCM Dielectric	-0.03038276Eh
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	-1995.67563197	Eh
Nuclear Repulsion	2653.45516683	Eh
Electronic Energy	-4649.13079880	Eh
One Electron Energy	-8028.44170426	Eh
Two Electron Energy	3379.31090546	Eh
Potential Energy	-3985.25563397	Eh
Kinetic Energy	1989.58000200	Eh
Virial Ratio	2.00306378
Dispersion correction	-0.016175166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.88628	15.29684	0.41056
y	-1.08964	-0.29248	-1.38211
z	-2.52650	0.83153	-1.69497
μ [Debye]			5.65613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67563197	Eh
Final Single Point Energy	-1995.69180713
CPCM Dielectric	-0.03038276	Eh
Nuclear Repulsion	2653.45516683	Eh
Dispersion correction	-0.016175166	Eh

Report data

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