fluopimomide_CONF24_octanol

Title:	fluopimomide_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396826
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_CONF24_octanol
Cl	3.950944	2.847174	0.891606
F	-1.260866	-0.983738	-0.847945
F	-3.649001	2.477035	1.224424
F	-5.903767	1.047325	0.986401
F	-3.452375	-2.391721	-1.134690
F	4.420554	-2.879809	-1.609978
F	5.936933	-1.351656	-1.692207
F	5.663749	-2.501806	0.100624
O	-5.970318	-1.290282	-0.142293
O	-1.052498	2.637453	-0.395639
N	-0.203344	1.174181	1.115187
N	1.802589	-0.397454	0.273804
C	1.115115	1.737832	1.197773
C	2.164985	0.828065	0.608418
C	-2.381918	0.779512	0.215394
C	-1.141514	1.623969	0.273267
C	3.486510	1.246423	0.446950
C	4.021890	-0.904430	-0.405242
C	-2.391511	-0.467912	-0.371724
C	-3.599046	1.277715	0.650681
C	4.429150	0.378381	-0.064965
C	-4.773399	-0.717085	-0.070167
C	-4.756825	0.548190	0.528584
C	-3.552034	-1.207626	-0.523961
C	2.692560	-1.244867	-0.217188
C	5.010077	-1.908862	-0.907721
C	-6.156333	-2.636321	-0.571070
H	1.363733	1.937751	2.244072
H	1.117875	2.702548	0.691981
H	-0.368688	0.307131	1.603610
H	5.454031	0.702593	-0.193647
H	2.320124	-2.231032	-0.466295
H	-7.215385	-2.836389	-0.428393
H	-5.586125	-3.341046	0.034720
H	-5.919659	-2.765553	-1.626829

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	1.725057
F2	C19	1.330872
F3	C20	1.330430
F4	C23	1.331994
F5	C24	1.336040
F6	C26	1.335455
F7	C26	1.336024
F8	C26	1.340011
O9	C22	1.329049
O9	C27	1.424876
O10	C16	1.217583
N11	H30	1.008797
N11	C13	1.436265
N11	C16	1.338395
N12	C25	1.323341
N12	C14	1.321058
C13	H28	1.093856
C13	H29	1.089270
C13	C14	1.509053
C14	C17	1.395537
C15	C16	1.501685
C15	C19	1.378719
C15	C20	1.385309
C17	C21	1.379900
C18	C21	1.388255
C18	C25	1.385056
C18	C26	1.495955
C19	C24	1.384618
C20	C23	1.373887
C21	H31	1.082614
C22	C23	1.399892
C22	C24	1.392226
C25	H32	1.083182
C27	H35	1.089652
C27	H33	1.087187
C27	H34	1.090301

Solvation input


CPCM Dielectric	-0.03138490Eh
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	-1995.67537766	Eh
Nuclear Repulsion	2656.64198842	Eh
Electronic Energy	-4652.31736608	Eh
One Electron Energy	-8034.97929715	Eh
Two Electron Energy	3382.66193106	Eh
Potential Energy	-3985.25738621	Eh
Kinetic Energy	1989.58200855	Eh
Virial Ratio	2.00306264
Dispersion correction	-0.016377756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.30921	15.57662	0.26741
y	-2.88272	0.91380	-1.96892
z	3.30036	-2.18131	1.11905
μ [Debye]			5.79644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67537766	Eh
Final Single Point Energy	-1995.69175541
CPCM Dielectric	-0.0313849	Eh
Nuclear Repulsion	2656.64198842	Eh
Dispersion correction	-0.016377756	Eh

Report data

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