A23

Title:	A23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484518
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
A23
C	0.022476	-2.436818	-0.104407
C	1.389710	-2.158229	-0.469540
C	1.963844	-0.969348	-0.190462
C	1.247894	0.102984	0.447501
C	-0.139141	-0.149249	0.754851
C	-0.705009	-1.336889	0.496795
H	1.981425	-2.937287	-0.925424
H	3.008806	-0.813672	-0.439105
H	-0.755711	0.644342	1.161720
C	2.046527	1.067405	1.363964
H	1.501324	1.393714	2.239525
H	3.075561	0.783937	1.541397
H	2.423331	1.578174	-0.711807
C	0.571561	2.586145	-0.135583
C	-0.084991	2.647606	-1.364635
C	0.208265	3.465851	0.878321
C	-1.100394	3.567466	-1.570679
H	0.202218	1.969181	-2.162236
C	-0.809756	4.390322	0.670798
H	0.730955	3.452587	1.828212
C	-1.467007	4.439264	-0.549806
H	-1.605452	3.609496	-2.528786
H	-1.081529	5.077752	1.463445
H	-2.259089	5.161164	-0.711456
C	1.657293	1.581601	0.055774
N	-0.509018	-3.623314	-0.330981
C	-1.776518	-4.101059	0.253259
C	0.197079	-4.618706	-1.150017
H	-1.694773	-5.181377	0.358058
H	-1.937779	-3.669570	1.234773
H	-2.617183	-3.863346	-0.399443
H	-0.535410	-5.339609	-1.505703
H	0.657670	-4.147449	-2.016124
H	0.954227	-5.141834	-0.560807
F	-2.019691	-1.492847	0.733493

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	1.442312
C1	N26	1.319695
C1	C6	1.449318
C2	C3	1.349427
C2	H7	1.079300
C3	H8	1.085359
C3	C4	1.438568
C4	C25	1.583466
C4	C10	1.551717
C4	C5	1.442897
C5	H9	1.084199
C5	C6	1.340630
C6	F35	1.344893
C10	H12	1.082011
C10	H11	1.081818
C10	C25	1.458514
H13	C25	1.084438
C14	C16	1.390636
C14	C25	1.491489
C14	C15	1.394778
C15	C17	1.385511
C15	H18	1.085779
C16	H20	1.084285
C16	C19	1.390712
C17	C21	1.391624
C17	H22	1.083891
C19	C21	1.387173
C19	H23	1.083840
C21	H24	1.083819
N26	C27	1.475172
N26	C28	1.469761
C27	H29	1.088463
C27	H31	1.090525
C27	H30	1.084231
C28	H34	1.092751
C28	H33	1.088287
C28	H32	1.087545

Total SCF energy

	Value	Units
Total Energy	-774.78188383480813	Eh
Nuclear Repulsion	1258.64235859216933	Eh
Electronic Energy	-2033.42426520434583	Eh
One Electron Energy	-3530.76405566334643	Eh
Two Electron Energy	1497.33979045900060	Eh
Potential Energy	-1546.15548230049080	Eh
Kinetic Energy	771.37359846568268	Eh
Virial Ratio	2.00441846256588

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.084256372	-3.205745119	0.878511253
y	-6.248642241	3.659595376	-2.589046865
z	-2.669311021	2.522288120	-0.147022901
μ [Debye]			6.959404596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-774.78188383	Eh
Dispersion correction	-0.07896574	Eh
Final Single Point Energy	-774.86095474	Eh
Nuclear Repulsion	1258.64235859	Eh
Zero point vibrational energy	0.29603889	Eh


Total enthalpy	-774.54791451	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02310292	Eh
Rotational entropy	0.0158334	Eh
Translational entropy	0.02012475	Eh
Final entropy	0.05906107	Eh
Final Gibbs free energy	-774.60697558	Eh

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