A3

Title:	A3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484520
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
A3
C	-1.703784	-2.238941	0.266716
C	-0.335635	-2.492625	0.247912
C	0.565470	-1.521108	0.647780
C	0.092856	-0.283756	1.080497
C	-1.272660	-0.018196	1.075886
C	-2.170913	-1.001439	0.683352
H	1.627926	-1.735358	0.642192
H	-1.641245	0.951554	1.394805
H	-3.235429	-0.801621	0.700138
C	1.082519	0.805510	1.514993
H	0.683457	1.409077	2.325914
H	2.023561	0.347087	1.822505
H	1.807583	0.992969	-0.517386
C	0.697146	2.749432	-0.127891
C	0.887214	3.182402	-1.469106
C	-0.020919	3.578858	0.777707
C	0.378489	4.389471	-1.887714
H	1.436127	2.546521	-2.155451
C	-0.523301	4.781465	0.349657
H	-0.163005	3.267757	1.804775
C	-0.323899	5.181483	-0.978361
H	0.519270	4.724605	-2.907597
H	-1.067341	5.423958	1.030723
H	-0.724419	6.135032	-1.306507
C	1.245443	1.527759	0.246561
C	0.144904	-3.852811	-0.207859
F	1.485847	-3.922799	-0.245713
F	-0.313338	-4.133533	-1.439767
F	-0.292897	-4.819056	0.614076
H	-2.398889	-3.009521	-0.046161

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.386797
C1	C2	1.391597
C1	H30	1.083908
C2	C26	1.512862
C2	C3	1.384099
C3	C4	1.393430
C3	H7	1.083857
C4	C10	1.534510
C4	C5	1.391107
C5	H8	1.085348
C5	C6	1.388419
C6	H9	1.083237
C10	H11	1.086801
C10	H12	1.090997
C10	C25	1.468709
H13	C25	1.088860
C14	C15	1.422127
C14	C25	1.390442
C14	C16	1.422558
C15	H18	1.084767
C15	C17	1.375154
C16	H20	1.082516
C16	C19	1.371816
C17	H22	1.082726
C17	C21	1.395548
C19	C21	1.401216
C19	H23	1.082879
C21	H24	1.085058
C26	F27	1.343302
C26	F28	1.344019
C26	F29	1.341967

Total SCF energy

	Value	Units
Total Energy	-878.62768326328785	Eh
Nuclear Repulsion	1222.63533990401243	Eh
Electronic Energy	-2101.26300732185791	Eh
One Electron Energy	-3608.93457003486219	Eh
Two Electron Energy	1507.67156271300405	Eh
Potential Energy	-1753.55811497516652	Eh
Kinetic Energy	874.93043171187867	Eh
Virial Ratio	2.00422576632084

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.893399070	2.113141068	0.219741997
y	32.513917359	-27.101745702	5.412171657
z	3.298003250	-3.219926667	0.078076583
μ [Debye]			13.769411399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.62768326	Eh
Dispersion correction	-0.06923769	Eh
Final Single Point Energy	-878.69812841	Eh
Nuclear Repulsion	1222.6353399	Eh
Zero point vibrational energy	0.23406737	Eh


Total enthalpy	-878.44817355	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02185694	Eh
Rotational entropy	0.01598522	Eh
Translational entropy	0.02016473	Eh
Final entropy	0.05800689	Eh
Final Gibbs free energy	-878.50618044	Eh

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