fluopimomide_CONF5_octanol

Title:	fluopimomide_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396822
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_CONF5_octanol
Cl	3.854576	2.973115	-0.598075
F	-3.770757	2.168654	-1.504468
F	-1.309342	-0.875478	1.090996
F	-3.508923	-2.355393	1.412481
F	-5.940686	0.723590	-1.215373
F	5.390379	-1.758085	2.104532
F	4.991457	-3.093539	0.469083
F	6.477076	-1.551624	0.263357
O	-5.796950	-1.720716	0.373326
O	-1.361895	2.779351	-0.023095
N	-0.173189	1.033787	-0.836743
N	1.964324	-0.473628	-0.330614
C	1.091171	1.712528	-0.915844
C	2.223488	0.810331	-0.505644
C	-2.463899	0.697342	-0.228149
C	-1.278201	1.606897	-0.348242
C	3.515915	1.304637	-0.325959
C	4.224241	-0.881505	0.272280
C	-3.680907	1.062171	-0.772563
C	-2.439127	-0.478127	0.508847
C	4.527561	0.458821	0.077605
C	-4.799619	-0.879420	0.126586
C	-3.569584	-1.241105	0.684360
C	-4.823798	0.297468	-0.619589
C	2.925000	-1.303976	0.044436
C	5.272013	-1.824974	0.772469
C	-7.148217	-1.456722	0.005908
H	1.063243	2.589901	-0.268952
H	1.274002	2.084216	-1.930345
H	-0.195009	0.064051	-1.114854
H	5.526382	0.844458	0.236984
H	2.634468	-2.340207	0.166297
H	-7.518935	-0.532096	0.448487
H	-7.719002	-2.287613	0.413237
H	-7.282556	-1.442098	-1.075193

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	1.724111
F2	C19	1.329685
F3	C20	1.331615
F4	C23	1.332471
F5	C24	1.335656
F6	C26	1.338983
F7	C26	1.334171
F8	C26	1.336448
O9	C22	1.327904
O9	C27	1.424995
O10	C16	1.219579
N11	H30	1.009064
N11	C13	1.437203
N11	C16	1.337213
N12	C25	1.324024
N12	C14	1.321496
C13	C14	1.504781
C13	H29	1.095806
C13	H28	1.090428
C14	C17	1.395347
C15	C16	1.499197
C15	C20	1.387625
C15	C19	1.382243
C17	C21	1.379020
C18	C21	1.387939
C18	C26	1.496044
C18	C25	1.385071
C19	C24	1.383608
C20	C23	1.375090
C21	H31	1.082479
C22	C23	1.398182
C22	C24	1.393710
C25	H32	1.083067
C27	H33	1.090065
C27	H34	1.087241
C27	H35	1.089514

Solvation input


CPCM Dielectric	-0.02979843Eh
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	-1995.67643569	Eh
Nuclear Repulsion	2637.39683852	Eh
Electronic Energy	-4633.07327421	Eh
One Electron Energy	-7996.35366084	Eh
Two Electron Energy	3363.28038662	Eh
Potential Energy	-3985.24956692	Eh
Kinetic Energy	1989.57313123	Eh
Virial Ratio	2.00306765
Dispersion correction	-0.015985848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.88848	18.66313	-0.22535
y	1.31820	-2.50629	-1.18808
z	-4.55778	3.55023	-1.00755
μ [Debye]			4.00080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67643569	Eh
Final Single Point Energy	-1995.69242154
CPCM Dielectric	-0.02979843	Eh
Nuclear Repulsion	2637.39683852	Eh
Dispersion correction	-0.015985848	Eh

Report data

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