fluopimomide_CONF16_octanol

Title:	fluopimomide_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396831
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_CONF16_octanol
Cl	3.889519	2.719870	-1.235001
F	-3.775612	2.721626	0.020809
F	-1.355435	-1.239684	-0.699386
F	-3.469566	-2.679894	-0.161637
F	-5.956447	1.272673	0.559556
F	4.662549	-3.128439	0.707432
F	6.209251	-1.844937	-0.059731
F	5.668364	-1.754594	2.018969
O	-5.972455	-1.316611	0.497093
O	-1.372044	2.459915	-1.600951
N	-0.192974	1.370868	-0.007471
N	1.893506	-0.128361	0.613712
C	1.082532	1.961286	-0.307053
C	2.194490	0.987086	-0.029903
C	-2.485214	0.790905	-0.343532
C	-1.296273	1.622781	-0.717327
C	3.504741	1.246626	-0.427507
C	4.149491	-0.852966	0.471692
C	-3.695714	1.395936	-0.035374
C	-2.472113	-0.589648	-0.375175
C	4.497394	0.319285	-0.182922
C	-4.808166	-0.743584	0.215388
C	-3.595960	-1.351139	-0.101646
C	-4.817896	0.655711	0.246599
C	2.831663	-1.026662	0.863606
C	5.175017	-1.896742	0.782470
C	-6.156116	-2.729170	0.522752
H	1.246297	2.872717	0.278935
H	1.104122	2.261198	-1.355703
H	-0.215466	0.684432	0.733194
H	5.512014	0.513818	-0.504827
H	2.511078	-1.914742	1.395277
H	-5.550572	-3.204636	1.294222
H	-5.962834	-3.184573	-0.447978
H	-7.205179	-2.873577	0.768509

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	1.723528
F2	C19	1.329283
F3	C20	1.332152
F4	C23	1.336100
F5	C24	1.332247
F6	C26	1.336163
F7	C26	1.334776
F8	C26	1.338853
O9	C22	1.327888
O9	C27	1.424680
O10	C16	1.219560
N11	H30	1.010092
N11	C13	1.437101
N11	C16	1.335898
N12	C25	1.322698
N12	C14	1.322518
C13	H28	1.095859
C13	C14	1.504104
C13	H29	1.090908
C14	C17	1.393631
C15	C19	1.387924
C15	C20	1.380978
C15	C16	1.498440
C17	C21	1.380269
C18	C21	1.386985
C18	C26	1.495913
C18	C25	1.385799
C19	C24	1.373584
C20	C23	1.384817
C21	H31	1.082090
C22	C24	1.399677
C22	C23	1.392507
C25	H32	1.083575
C27	H33	1.089916
C27	H35	1.087098
C27	H34	1.089526

Solvation input


CPCM Dielectric	-0.02992208Eh
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	-1995.67674465	Eh
Nuclear Repulsion	2641.05214722	Eh
Electronic Energy	-4636.72889187	Eh
One Electron Energy	-8003.44466200	Eh
Two Electron Energy	3366.71577012	Eh
Potential Energy	-3985.26428632	Eh
Kinetic Energy	1989.58754167	Eh
Virial Ratio	2.00306054
Dispersion correction	-0.015990412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.18682	15.77847	0.59164
y	-2.00937	0.26665	-1.74272
z	1.46295	-0.18803	1.27493
μ [Debye]			5.69076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67674465	Eh
Final Single Point Energy	-1995.69273507
CPCM Dielectric	-0.02992208	Eh
Nuclear Repulsion	2641.05214722	Eh
Dispersion correction	-0.015990412	Eh

Report data

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