fluopimomide_CONF68_octanol

Title:	fluopimomide_CONF68_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396819
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_CONF68_octanol
Cl	1.655376	-0.992258	2.216498
F	-1.608128	-1.161970	-1.604401
F	-2.846551	2.357056	1.254255
F	-5.370272	1.554231	1.173600
F	-4.144690	-2.009051	-1.647389
F	6.377606	-1.522864	-0.144477
F	5.233657	-1.974748	-1.906990
F	6.394926	-0.168720	-1.818990
O	-6.074743	-0.725374	-0.353659
O	-0.202419	1.407493	-1.264671
N	-0.140768	1.260872	0.984326
N	3.042597	1.647965	-0.370334
C	1.161349	1.869237	1.121009
C	2.293326	1.056817	0.547064
C	-2.144197	0.613851	-0.159759
C	-0.736149	1.128906	-0.205911
C	2.591615	-0.235101	0.981583
C	4.438787	-0.267432	-0.509980
C	-2.521739	-0.485293	-0.916188
C	-3.138666	1.268404	0.544932
C	3.670433	-0.910447	0.449986
C	-4.827968	-0.265871	-0.233152
C	-4.454751	0.850806	0.506962
C	-3.825421	-0.929713	-0.937814
C	4.084313	1.016335	-0.888668
C	5.614816	-0.977464	-1.099837
C	-6.882271	-0.880050	0.815874
H	1.331108	2.034631	2.185694
H	1.174753	2.846245	0.636901
H	-0.613893	0.948487	1.817385
H	3.908214	-1.910137	0.791444
H	4.650762	1.564621	-1.630983
H	-7.586640	-1.678689	0.592693
H	-7.443812	0.026484	1.038858
H	-6.287938	-1.171570	1.683157

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	1.724774
F2	C19	1.328990
F3	C20	1.331778
F4	C23	1.333189
F5	C24	1.330564
F6	C26	1.338664
F7	C26	1.338415
F8	C26	1.334099
O9	C22	1.334209
O9	C27	1.429627
O10	C16	1.217970
N11	C13	1.443710
N11	C16	1.337370
N11	H30	1.007680
N12	C25	1.323933
N12	C14	1.323813
C13	H29	1.090452
C13	H28	1.090746
C13	C14	1.506921
C14	C17	1.395290
C15	C16	1.500004
C15	C20	1.383473
C15	C19	1.386665
C17	C21	1.379324
C18	C21	1.387577
C18	C26	1.495032
C18	C25	1.384599
C19	C24	1.377521
C20	C23	1.381271
C21	H31	1.082827
C22	C23	1.390693
C22	C24	1.393677
C25	H32	1.082827
C27	H35	1.091052
C27	H33	1.088012
C27	H34	1.089428

Solvation input


CPCM Dielectric	-0.03510233Eh
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	-1995.67452300	Eh
Nuclear Repulsion	2686.99699923	Eh
Electronic Energy	-4682.67152224	Eh
One Electron Energy	-8095.79550292	Eh
Two Electron Energy	3413.12398069	Eh
Potential Energy	-3985.26587661	Eh
Kinetic Energy	1989.59135361	Eh
Virial Ratio	2.00305750
Dispersion correction	-0.016943052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.22856	15.04611	-1.18246
y	6.56317	-6.96370	-0.40052
z	8.01533	-4.92616	3.08918
μ [Debye]			8.46904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.674523	Eh
Final Single Point Energy	-1995.69146606
CPCM Dielectric	-0.03510233	Eh
Nuclear Repulsion	2686.99699923	Eh
Dispersion correction	-0.016943052	Eh

Report data

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