fluopimomide_CONF3_octanol

Title:	fluopimomide_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396825
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_CONF3_octanol
Cl	3.851570	3.034699	0.179688
F	-2.595496	0.455034	-2.361311
F	-2.530924	0.955209	2.308673
F	-4.764899	-0.485276	2.481464
F	-4.778675	-0.982284	-2.216386
F	6.471427	-1.556629	0.238997
F	4.992080	-3.121266	0.222622
F	5.494225	-2.092805	-1.596082
O	-5.956496	-1.494374	0.401479
O	-1.251678	2.586613	-0.881229
N	-0.204225	1.177260	0.554342
N	1.940121	-0.406564	0.371628
C	1.065881	1.847519	0.572591
C	2.204840	0.888318	0.355075
C	-2.476107	0.745932	-0.035047
C	-1.250262	1.599016	-0.167469
C	3.509890	1.344445	0.167215
C	4.228275	-0.910495	-0.018776
C	-3.114383	0.247643	-1.155098
C	-3.068382	0.475330	1.189265
C	4.534445	0.443304	-0.030650
C	-4.862194	-0.783495	0.155360
C	-4.224896	-0.261240	1.284537
C	-4.267980	-0.511710	-1.075503
C	2.912474	-1.287771	0.192412
C	5.296908	-1.923904	-0.282842
C	-6.835294	-1.944049	-0.626525
H	1.213939	2.365364	1.526781
H	1.070367	2.617085	-0.198986
H	-0.262328	0.288790	1.029985
H	5.545003	0.796733	-0.189664
H	2.618417	-2.329827	0.219862
H	-6.371979	-2.700931	-1.258344
H	-7.209088	-1.118736	-1.232998
H	-7.674155	-2.397230	-0.104139

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	1.724488
F2	C19	1.329362
F3	C20	1.331247
F4	C23	1.332077
F5	C24	1.335613
F6	C26	1.336676
F7	C26	1.334949
F8	C26	1.338679
O9	C27	1.425232
O9	C22	1.327938
O10	C16	1.218525
N11	H30	1.009451
N11	C13	1.436227
N11	C16	1.339060
N12	C25	1.324430
N12	C14	1.321768
C13	C14	1.504861
C13	H28	1.095702
C13	H29	1.089763
C14	C17	1.395170
C15	C20	1.386707
C15	C19	1.382101
C15	C16	1.499328
C17	C21	1.378738
C18	C21	1.388039
C18	C26	1.496230
C18	C25	1.385016
C19	C24	1.383379
C20	C23	1.374459
C21	H31	1.082324
C22	C24	1.393550
C22	C23	1.397834
C25	H32	1.083099
C27	H35	1.087174
C27	H34	1.090263
C27	H33	1.089370

Solvation input


CPCM Dielectric	-0.02948200Eh
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	-1995.67636204	Eh
Nuclear Repulsion	2626.78285163	Eh
Electronic Energy	-4622.45921367	Eh
One Electron Energy	-7974.94552244	Eh
Two Electron Energy	3352.48630877	Eh
Potential Energy	-3985.25758331	Eh
Kinetic Energy	1989.58122128	Eh
Virial Ratio	2.00306353
Dispersion correction	-0.015735337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.77067	17.73009	-0.04058
y	-0.04971	-1.28750	-1.33721
z	0.41660	0.22631	0.64291
μ [Debye]			3.77275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67636204	Eh
Final Single Point Energy	-1995.69209738
CPCM Dielectric	-0.029482	Eh
Nuclear Repulsion	2626.78285163	Eh
Dispersion correction	-0.015735337	Eh

Report data

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