SP_B4

Title:	SP_B4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484594
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
SP_B4
C	-0.035983	-2.424839	0.133382
C	0.514664	-1.838634	1.269342
C	1.053841	-0.573225	1.173853
C	1.040601	0.117592	-0.058193
C	0.481338	-0.503714	-1.198210
C	-0.050818	-1.768126	-1.099496
H	0.512781	-2.370975	2.211857
H	1.486243	-0.097680	2.047372
H	0.479868	0.002936	-2.154784
H	-0.480525	-2.255694	-1.965218
C	1.626453	1.399170	-0.105202
H	2.120300	1.738909	0.802452
H	2.477351	2.971147	-1.270467
H	1.272262	1.980810	-2.156830
C	0.448451	3.184471	-0.514966
C	-0.886926	2.838489	-0.727396
C	0.772843	4.247096	0.332423
C	-1.893723	3.593088	-0.148551
H	-1.138715	1.992340	-1.357903
C	-0.237490	4.993834	0.915299
H	1.812166	4.506725	0.506761
C	-1.568667	4.668019	0.673091
H	-2.931515	3.342589	-0.332763
H	0.010641	5.832987	1.554029
H	-2.357742	5.253569	1.130539
C	1.573380	2.370791	-1.189468
C	-0.592940	-3.838260	0.225401
F	-1.566237	-4.033578	-0.671446
F	-1.088358	-4.083470	1.443187
F	0.383600	-4.723892	-0.016370

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	C27	1.521981
C1	C6	1.396954
C1	C2	1.391853
C2	C3	1.378800
C2	H7	1.082462
C3	H8	1.084504
C3	C4	1.412565
C4	C11	1.409920
C4	C5	1.413660
C5	H9	1.082465
C5	C6	1.375381
C6	H10	1.082518
C11	C26	1.456879
C11	H12	1.087724
H13	C26	1.088187
H14	C26	1.085609
C15	C17	1.397308
C15	C26	1.543533
C15	C16	1.395730
C16	H19	1.084852
C16	C18	1.384963
C17	H21	1.085354
C17	C20	1.384967
C18	C22	1.391486
C18	H23	1.083373
C20	C22	1.391708
C20	H24	1.083385
C22	H25	1.083867
C27	F30	1.340309
C27	F29	1.337374
C27	F28	1.337831

Total SCF energy

	Value	Units
Total Energy	-878.64894025684487	Eh
Nuclear Repulsion	1228.90732340366890	Eh
Electronic Energy	-2107.55626015898315	Eh
One Electron Energy	-3620.61510302899842	Eh
Two Electron Energy	1513.05884287001527	Eh
Potential Energy	-1753.76253370479708	Eh
Kinetic Energy	875.11359344795233	Eh
Virial Ratio	2.00403987189247

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.603995793	-4.262606373	1.341389420
y	34.165409689	-31.212305248	2.953104440
z	-1.948100488	1.801129317	-0.146971170
μ [Debye]			8.252726068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.64894026	Eh
Dispersion correction	-0.0697717	Eh
Final Single Point Energy	-878.71871195	Eh
Nuclear Repulsion	1228.9073234	Eh

Report data

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