A4

Title:	A4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484521
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
A4
C	0.212095	-2.585576	0.221818
C	1.321477	-2.362194	-0.585480
C	1.931903	-1.118497	-0.585419
C	1.440467	-0.103782	0.232546
C	0.317648	-0.328614	1.023546
C	-0.291476	-1.574410	1.028514
H	1.712435	-3.161767	-1.202749
H	2.807304	-0.948269	-1.203166
H	-0.077173	0.462481	1.652648
H	-1.151879	-1.760305	1.658955
C	2.103281	1.279446	0.233326
H	2.140020	1.706534	1.232235
H	3.113649	1.201331	-0.171787
H	1.315346	1.696158	-1.741143
C	0.258447	2.954067	-0.411519
C	-0.555318	3.422245	-1.480567
C	0.062043	3.479464	0.896415
C	-1.524460	4.370132	-1.251661
H	-0.401247	3.018705	-2.475604
C	-0.907232	4.425509	1.113073
H	0.680556	3.140560	1.717638
C	-1.696162	4.865747	0.041858
H	-2.147739	4.730018	-2.060531
H	-1.063671	4.836149	2.102781
H	-2.459701	5.614923	0.223948
C	1.230661	2.004541	-0.700278
C	-0.476142	-3.932907	0.179174
F	-1.154696	-4.179256	1.309518
F	0.405134	-4.927949	0.000188
F	-1.354378	-3.982463	-0.839986

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	C2	1.390093
C1	C6	1.388092
C1	C27	1.513535
C2	C3	1.385425
C2	H7	1.083137
C3	C4	1.392919
C3	H8	1.084858
C4	C5	1.391745
C4	C11	1.533833
C5	C6	1.386746
C5	H9	1.085119
C6	H10	1.082731
C11	H13	1.091358
C11	H12	1.087002
C11	C26	1.469301
H14	C26	1.088885
C15	C26	1.389310
C15	C16	1.422768
C15	C17	1.423133
C16	C18	1.374818
C16	H19	1.084749
C17	C20	1.371654
C17	H21	1.082507
C18	C22	1.395818
C18	H23	1.082712
C20	H24	1.082876
C20	C22	1.401329
C22	H25	1.085087
C27	F30	1.346269
C27	F28	1.341194
C27	F29	1.341191

Total SCF energy

	Value	Units
Total Energy	-878.62743927109841	Eh
Nuclear Repulsion	1215.61412810376214	Eh
Electronic Energy	-2094.24159817798318	Eh
One Electron Energy	-3595.01358095834894	Eh
Two Electron Energy	1500.77198278036599	Eh
Potential Energy	-1753.55996526480340	Eh
Kinetic Energy	874.93252599370499	Eh
Virial Ratio	2.00422308368659

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.947244916	-5.320948328	0.626296588
y	33.104916868	-27.446909329	5.658007540
z	-0.961647174	0.483919576	-0.477727598
μ [Debye]			14.520213325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.62743927	Eh
Dispersion correction	-0.06916582	Eh
Final Single Point Energy	-878.69776963	Eh
Nuclear Repulsion	1215.6141281	Eh
Zero point vibrational energy	0.23407159	Eh


Total enthalpy	-878.44782155	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02157621	Eh
Rotational entropy	0.01605124	Eh
Translational entropy	0.02016473	Eh
Final entropy	0.05779218	Eh
Final Gibbs free energy	-878.50561373	Eh

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