B23

Title:	B23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484542
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H17FN
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
B23
C	-0.179907	-2.857483	-0.099907
C	1.101798	-2.303725	0.280515
C	1.445581	-1.032879	0.014164
C	0.550079	-0.142870	-0.679293
C	-0.714758	-0.689508	-1.089940
C	-1.053365	-1.971027	-0.830901
H	2.430919	-0.689495	0.308891
H	-1.423695	-0.058483	-1.609932
H	-2.024533	-2.331244	-1.134625
C	0.933718	1.139811	-0.922728
H	1.914610	1.439090	-0.558286
H	0.764181	2.643690	-2.384392
H	-0.778350	1.874069	-2.006164
C	-0.091558	3.299177	-0.525568
C	-1.043839	3.082908	0.467106
C	0.644581	4.478930	-0.524872
C	-1.270238	4.044729	1.441331
H	-1.619354	2.161631	0.474949
C	0.420665	5.440655	0.452068
H	1.386099	4.655884	-1.297508
C	-0.536214	5.224875	1.435270
H	-2.020712	3.875037	2.204868
H	0.990675	6.362486	0.440772
H	-0.712905	5.977409	2.194968
C	0.158273	2.225376	-1.575401
N	-0.553787	-4.092671	0.180433
C	0.123130	-4.973712	1.150706
C	-1.760899	-4.668883	-0.428827
H	-0.630230	-5.648296	1.553041
H	0.906674	-5.555454	0.663803
H	0.544032	-4.398482	1.967804
H	-1.682001	-5.751782	-0.367541
H	-2.658558	-4.346856	0.104682
H	-1.831119	-4.393019	-1.479242
F	2.004161	-3.109810	0.864162

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	1.447113
C1	N26	1.320631
C1	C6	1.443290
C2	C3	1.343197
C2	F35	1.343382
C3	H7	1.084282
C3	C4	1.440459
C4	C10	1.360776
C4	C5	1.437796
C5	H8	1.082209
C5	C6	1.350573
C6	H9	1.079431
C10	C25	1.485176
C10	H11	1.088363
H12	C25	1.093882
H13	C25	1.089145
C14	C16	1.390582
C14	C25	1.522371
C14	C15	1.392484
C15	H18	1.086292
C15	C17	1.387613
C16	C19	1.389052
C16	H20	1.085416
C17	C21	1.389810
C17	H22	1.083972
C19	H23	1.083887
C19	C21	1.388836
C21	H24	1.083821
N26	C28	1.469809
N26	C27	1.475086
C27	H30	1.090614
C27	H31	1.084296
C27	H29	1.088342
C28	H32	1.087498
C28	H34	1.088303
C28	H33	1.092760

Total SCF energy

	Value	Units
Total Energy	-774.79273439526503	Eh
Nuclear Repulsion	1201.85710139364255	Eh
Electronic Energy	-1976.64979307131352	Eh
One Electron Energy	-3417.58640154805380	Eh
Two Electron Energy	1440.93660847674028	Eh
Potential Energy	-1546.20237019217188	Eh
Kinetic Energy	771.40963579690685	Eh
Virial Ratio	2.00438560583297

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-8.435021238	7.803151315	-0.631869923
y	-1.255270644	-1.323142701	-2.578413346
z	-1.713746218	1.225350757	-0.488395461
μ [Debye]			6.860973932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-774.7927344	Eh
Dispersion correction	-0.07736662	Eh
Final Single Point Energy	-774.87023912	Eh
Nuclear Repulsion	1201.85710139	Eh
Zero point vibrational energy	0.29579157	Eh


Total enthalpy	-774.55703293	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0243105	Eh
Rotational entropy	0.01603244	Eh
Translational entropy	0.02012475	Eh
Final entropy	0.06046769	Eh
Final Gibbs free energy	-774.61750062	Eh

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