fluopimomide_CONF31_octanol

Title:	fluopimomide_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396824
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_CONF31_octanol
Cl	1.635943	0.999907	1.905510
F	-2.463935	0.580331	-2.479373
F	-2.250693	0.984978	2.195135
F	-4.497016	-0.441897	2.413203
F	-4.634258	-0.894574	-2.282039
F	6.221713	-1.516229	1.105898
F	5.205250	-2.896639	-0.190681
F	6.585892	-1.467576	-1.013052
O	-5.748905	-1.423441	0.324048
O	-1.132587	2.862081	0.223945
N	-0.019946	1.195193	-0.830087
N	3.179757	0.669198	-1.711326
C	1.227237	1.900790	-1.019608
C	2.392595	1.007266	-0.700802
C	-2.286514	0.833797	-0.149251
C	-1.090583	1.736191	-0.237524
C	2.640873	0.530961	0.586955
C	4.509336	-0.663212	-0.261497
C	-2.938425	0.333521	-1.258902
C	-2.843225	0.547847	1.088276
C	3.706756	-0.317004	0.815098
C	-4.658798	-0.698464	0.084264
C	-3.995178	-0.193162	1.205396
C	-4.090832	-0.425835	-1.156588
C	4.209187	-0.136938	-1.508138
C	5.636429	-1.632597	-0.088735
C	-6.810126	-1.497415	-0.627618
H	1.233626	2.785281	-0.382433
H	1.327661	2.238594	-2.052272
H	-0.080244	0.252355	-1.186379
H	3.898913	-0.692852	1.811753
H	4.808714	-0.369463	-2.379620
H	-7.035544	-0.523066	-1.061497
H	-7.678860	-1.837594	-0.069470
H	-6.599348	-2.219775	-1.414218

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	1.722899
F2	C19	1.332518
F3	C20	1.329404
F4	C23	1.331356
F5	C24	1.334791
F6	C26	1.335383
F7	C26	1.339444
F8	C26	1.335318
O9	C22	1.330948
O9	C27	1.427351
O10	C16	1.217516
N11	H30	1.009714
N11	C13	1.445424
N11	C16	1.337936
N12	C25	1.323203
N12	C14	1.324792
C13	C14	1.502691
C13	H29	1.091142
C13	H28	1.090118
C14	C17	1.395287
C15	C16	1.500786
C15	C19	1.380793
C15	C20	1.386783
C17	C21	1.381014
C18	C25	1.386062
C18	C26	1.496627
C18	C21	1.386741
C19	C24	1.383883
C20	C23	1.374703
C21	H31	1.082362
C22	C24	1.391627
C22	C23	1.397376
C25	H32	1.083043
C27	H34	1.087175
C27	H35	1.088564
C27	H33	1.090147

Solvation input


CPCM Dielectric	-0.03218288Eh
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	-1995.67466970	Eh
Nuclear Repulsion	2675.67031640	Eh
Electronic Energy	-4671.34498610	Eh
One Electron Energy	-8072.51976723	Eh
Two Electron Energy	3401.17478113	Eh
Potential Energy	-3985.26033015	Eh
Kinetic Energy	1989.58566045	Eh
Virial Ratio	2.00306044
Dispersion correction	-0.016772329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.63441	15.24618	-0.38823
y	3.57711	-5.11412	-1.53701
z	-8.65531	7.47977	-1.17554
μ [Debye]			5.01644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6746697	Eh
Final Single Point Energy	-1995.69144203
CPCM Dielectric	-0.03218288	Eh
Nuclear Repulsion	2675.6703164	Eh
Dispersion correction	-0.016772329	Eh

Report data

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