fluopimomide_CONF19_octanol

Title:	fluopimomide_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396829
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_CONF19_octanol
Cl	1.601410	1.729918	1.117199
F	-3.552252	1.868700	-2.113764
F	-1.204075	-0.733987	1.018820
F	-3.496238	-1.904054	1.749743
F	-5.820549	0.670816	-1.427024
F	6.522210	-1.971226	-0.115006
F	6.461926	-0.477320	1.430878
F	5.349287	-2.297419	1.662172
O	-5.820533	-1.288329	0.593227
O	-0.990836	2.532426	-0.917471
N	-0.058033	0.521448	-1.400830
N	3.170580	-0.409213	-1.803058
C	1.219684	1.004567	-1.869615
C	2.373597	0.396497	-1.117663
C	-2.305004	0.596451	-0.579293
C	-1.049160	1.318452	-0.976070
C	2.624153	0.667976	0.228616
C	4.537679	-0.734227	0.112283
C	-3.514333	0.948614	-1.155240
C	-2.330520	-0.381307	0.402059
C	3.716676	0.103175	0.853825
C	-4.721798	-0.639219	0.198936
C	-3.509781	-0.982021	0.790624
C	-4.695987	0.333619	-0.795396
C	4.221605	-0.962949	-1.216698
C	5.721671	-1.372603	0.768181
C	-6.982568	-0.526351	0.937585
H	1.238005	2.090804	-1.784751
H	1.341248	0.756279	-2.924338
H	-0.240212	-0.464656	-1.510367
H	3.920836	0.318682	1.895222
H	4.827978	-1.606055	-1.842194
H	-6.720267	0.442492	1.366679
H	-7.516551	-1.104604	1.689092
H	-7.636180	-0.384743	0.078071

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	1.721425
F2	C19	1.329197
F3	C20	1.331787
F4	C23	1.330503
F5	C24	1.333152
F6	C26	1.333878
F7	C26	1.337414
F8	C26	1.339095
O9	C27	1.431614
O9	C22	1.335675
O10	C16	1.216786
N11	H30	1.008756
N11	C13	1.444204
N11	C16	1.340884
N12	C25	1.324800
N12	C14	1.324431
C13	C14	1.505555
C13	H28	1.089701
C13	H29	1.090351
C14	C17	1.396047
C15	C20	1.385537
C15	C19	1.384995
C15	C16	1.501953
C17	C21	1.379671
C18	C21	1.387506
C18	C26	1.496517
C18	C25	1.385066
C19	C24	1.379860
C20	C23	1.379310
C21	H31	1.082881
C22	C23	1.391615
C22	C24	1.391322
C25	H32	1.082829
C27	H34	1.088245
C27	H35	1.089048
C27	H33	1.091595

Solvation input


CPCM Dielectric	-0.03158700Eh
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	-1995.67453641	Eh
Nuclear Repulsion	2683.77928107	Eh
Electronic Energy	-4679.45381749	Eh
One Electron Energy	-8088.99397006	Eh
Two Electron Energy	3409.54015257	Eh
Potential Energy	-3985.25139555	Eh
Kinetic Energy	1989.57685913	Eh
Virial Ratio	2.00306481
Dispersion correction	-0.016937356	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29527	15.70002	-0.59525
y	2.22284	-3.29678	-1.07395
z	-6.41938	6.36246	-0.05692
μ [Debye]			3.12436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67453641	Eh
Final Single Point Energy	-1995.69147377
CPCM Dielectric	-0.031587	Eh
Nuclear Repulsion	2683.77928107	Eh
Dispersion correction	-0.016937356	Eh

Report data

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