fluopimomide_CONF10_octanol

Title:	fluopimomide_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396836
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_CONF10_octanol
Cl	3.862700	3.019135	0.489832
F	-2.859909	1.315326	2.087891
F	-2.181495	0.101219	-2.401130
F	-4.433907	-1.322836	-2.343251
F	-5.086014	-0.060443	2.164940
F	5.646412	-2.414060	0.921030
F	4.764968	-2.986526	-0.952759
F	6.278753	-1.458410	-0.896623
O	-5.946085	-1.481368	-0.237264
O	-1.074937	2.451063	-1.071057
N	-0.251439	1.254373	0.672255
N	1.859270	-0.368080	0.270039
C	1.041501	1.875193	0.725825
C	2.158382	0.912471	0.409136
C	-2.435618	0.748450	-0.152880
C	-1.186797	1.575004	-0.231835
C	3.480196	1.346801	0.307816
C	4.152565	-0.898942	-0.064612
C	-3.216518	0.662438	0.982567
C	-2.891977	0.075272	-1.277658
C	4.492145	0.439571	0.070270
C	-4.843377	-0.753068	-0.102777
C	-4.049626	-0.663481	-1.251451
C	-4.395699	-0.062618	1.020869
C	2.816653	-1.253075	0.039922
C	5.211511	-1.939961	-0.254073
C	-6.740272	-1.892752	0.872059
H	1.210163	2.293521	1.723159
H	1.056839	2.717285	0.034429
H	-0.398702	0.442623	1.254002
H	5.517483	0.777697	-0.003827
H	2.495990	-2.283197	-0.059983
H	-6.149664	-2.415378	1.624926
H	-7.467324	-2.587444	0.458351
H	-7.276778	-1.057679	1.321751

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	1.725149
F2	C19	1.332357
F3	C20	1.329529
F4	C23	1.332084
F5	C24	1.336203
F6	C26	1.339692
F7	C26	1.335238
F8	C26	1.335578
O9	C22	1.328335
O9	C27	1.424980
O10	C16	1.218313
N11	H30	1.009482
N11	C13	1.435263
N11	C16	1.339805
N12	C25	1.323915
N12	C14	1.322357
C13	H28	1.094587
C13	H29	1.089671
C13	C14	1.508161
C14	C17	1.395027
C15	C19	1.380740
C15	C16	1.499660
C15	C20	1.388005
C17	C21	1.379687
C18	C21	1.387489
C18	C26	1.496991
C18	C25	1.386001
C19	C24	1.384789
C20	C23	1.373533
C21	H31	1.082191
C22	C24	1.392737
C22	C23	1.399113
C25	H32	1.083493
C27	H34	1.087362
C27	H33	1.090305
C27	H35	1.089683

Solvation input


CPCM Dielectric	-0.03107449Eh
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	-1995.67609130	Eh
Nuclear Repulsion	2634.14020349	Eh
Electronic Energy	-4629.81629479	Eh
One Electron Energy	-7989.81044954	Eh
Two Electron Energy	3359.99415475	Eh
Potential Energy	-3985.23721745	Eh
Kinetic Energy	1989.56112615	Eh
Virial Ratio	2.00307352
Dispersion correction	-0.015863812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.58345	17.39220	-0.19125
y	0.31275	-1.42719	-1.11444
z	6.60551	-4.33756	2.26795
μ [Debye]			6.44141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6760913	Eh
Final Single Point Energy	-1995.69195511
CPCM Dielectric	-0.03107449	Eh
Nuclear Repulsion	2634.14020349	Eh
Dispersion correction	-0.015863812	Eh

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