fluopimomide_CONF12_octanol

Title:	fluopimomide_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396835
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_CONF12_octanol
Cl	3.851280	2.983747	-0.416595
F	-3.647791	1.806929	-1.970498
F	-1.595785	-0.463234	1.600707
F	-3.803808	-1.921077	1.917625
F	-5.824427	0.391668	-1.668783
F	5.024798	-2.984666	1.102492
F	5.934601	-2.257781	-0.703187
F	6.432929	-1.357932	1.182953
O	-5.907904	-1.630373	0.436375
O	-1.471634	2.826045	-0.453779
N	-0.159486	0.995760	-0.412772
N	1.994296	-0.462343	0.015637
C	1.075859	1.728240	-0.470373
C	2.238810	0.820148	-0.188164
C	-2.533305	0.722269	-0.208727
C	-1.341379	1.615284	-0.369217
C	3.545032	1.308697	-0.153401
C	4.310830	-0.895431	0.290536
C	-3.656604	0.903102	-0.996405
C	-2.620957	-0.251895	0.777357
C	4.595225	0.448357	0.085683
C	-4.889893	-0.828556	0.150273
C	-3.758743	-1.002715	0.953100
C	-4.806309	0.149035	-0.838975
C	2.989293	-1.305018	0.250198
C	5.425239	-1.877045	0.475514
C	-7.155505	-1.581867	-0.250749
H	1.065007	2.544624	0.257334
H	1.213914	2.193109	-1.452815
H	-0.091046	-0.012402	-0.374888
H	5.609991	0.824008	0.107181
H	2.707668	-2.338642	0.408392
H	-7.641201	-0.611483	-0.150354
H	-7.775241	-2.330305	0.236790
H	-7.051834	-1.848824	-1.302202

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	1.723036
F2	C19	1.328848
F3	C20	1.331746
F4	C23	1.332564
F5	C24	1.335671
F6	C26	1.334271
F7	C26	1.339308
F8	C26	1.336184
O9	C22	1.327069
O9	C27	1.425132
O10	C16	1.220680
N11	H30	1.011192
N11	C13	1.437332
N11	C16	1.335132
N12	C25	1.324817
N12	C14	1.321403
C13	C14	1.502241
C13	H29	1.095607
C13	H28	1.093690
C14	C17	1.395028
C15	C16	1.497972
C15	C20	1.388899
C15	C19	1.383813
C17	C21	1.378496
C18	C25	1.384142
C18	C26	1.496559
C18	C21	1.388745
C19	C24	1.383916
C20	C23	1.374472
C21	H31	1.082278
C22	C23	1.397985
C22	C24	1.393299
C25	H32	1.082920
C27	H34	1.087164
C27	H35	1.089756
C27	H33	1.089782

Solvation input


CPCM Dielectric	-0.02896917Eh
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	-1995.67759245	Eh
Nuclear Repulsion	2624.40969531	Eh
Electronic Energy	-4620.08728776	Eh
One Electron Energy	-7970.18307869	Eh
Two Electron Energy	3350.09579093	Eh
Potential Energy	-3985.25212075	Eh
Kinetic Energy	1989.57452829	Eh
Virial Ratio	2.00306752
Dispersion correction	-0.015798139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.82612	18.79851	-0.02761
y	0.82200	-2.23128	-1.40928
z	-2.92815	2.56109	-0.36706
μ [Debye]			3.70228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67759245	Eh
Final Single Point Energy	-1995.69339059
CPCM Dielectric	-0.02896917	Eh
Nuclear Repulsion	2624.40969531	Eh
Dispersion correction	-0.015798139	Eh

Report data

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