fluopimomide_CONF10_water

Title:	fluopimomide_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396815
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_water
Cl	3.848050	3.018777	0.447681
F	-2.855609	1.271940	2.114767
F	-2.210531	0.148543	-2.401332
F	-4.467624	-1.266801	-2.358625
F	-5.084979	-0.090899	2.178484
F	5.678355	-2.393636	0.952390
F	4.803652	-2.994103	-0.915212
F	6.305392	-1.454310	-0.875165
O	-5.971166	-1.461785	-0.245979
O	-1.112458	2.481006	-1.038411
N	-0.249643	1.241587	0.655502
N	1.873764	-0.388900	0.271743
C	1.045765	1.861200	0.693094
C	2.163063	0.896372	0.394180
C	-2.448887	0.752012	-0.139822
C	-1.203898	1.580565	-0.217044
C	3.481042	1.340899	0.289127
C	4.174140	-0.901485	-0.052406
C	-3.220918	0.643703	0.999236
C	-2.914395	0.101942	-1.273913
C	4.502210	0.441236	0.065036
C	-4.860934	-0.741799	-0.103841
C	-4.074067	-0.632915	-1.255120
C	-4.403225	-0.076678	1.030440
C	2.842616	-1.266569	0.054766
C	5.240743	-1.935903	-0.228353
C	-6.752297	-1.893373	0.867880
H	1.218124	2.302079	1.679444
H	1.060699	2.687409	-0.016510
H	-0.389645	0.422617	1.228452
H	5.524313	0.787925	-0.010584
H	2.532100	-2.300310	-0.031901
H	-6.150254	-2.429120	1.601188
H	-7.485680	-2.578463	0.451280
H	-7.278537	-1.064700	1.339013

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	1.724850
F2	C19	1.331368
F3	C20	1.329913
F4	C23	1.332074
F5	C24	1.335289
F6	C26	1.339842
F7	C26	1.335145
F8	C26	1.335580
O9	C22	1.330864
O9	C27	1.427276
O10	C16	1.222211
N11	H30	1.009249
N11	C13	1.436459
N11	C16	1.336729
N12	C25	1.325163
N12	C14	1.323106
C13	H28	1.094060
C13	H29	1.089212
C13	C14	1.506186
C14	C17	1.394887
C15	C19	1.380296
C15	C16	1.497485
C15	C20	1.387606
C17	C21	1.379273
C18	C21	1.387199
C18	C26	1.496202
C18	C25	1.384821
C19	C24	1.384837
C20	C23	1.373028
C21	H31	1.081946
C22	C23	1.398735
C22	C24	1.392292
C25	H32	1.082844
C27	H34	1.086625
C27	H33	1.089597
C27	H35	1.088850

Solvation input


CPCM Dielectric	-0.03743275Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.66875958	Eh
Nuclear Repulsion	2632.08991287	Eh
Electronic Energy	-4627.75867244	Eh
One Electron Energy	-7985.64151739	Eh
Two Electron Energy	3357.88284495	Eh
Potential Energy	-3985.23657899	Eh
Kinetic Energy	1989.56781941	Eh
Virial Ratio	2.00306647
Dispersion correction	-0.015820582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.56161	17.43845	-0.12316
y	0.21520	-1.45306	-1.23787
z	6.45089	-4.07760	2.37329
μ [Debye]			6.81087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66875958	Eh
Final Single Point Energy	-1995.68458016
CPCM Dielectric	-0.03743275	Eh
Nuclear Repulsion	2632.08991287	Eh
Dispersion correction	-0.015820582	Eh

Report data

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