A21

Title:	A21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484516
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H10F2NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
A21
C	-0.213841	-2.614185	0.006749
C	1.163516	-2.492092	-0.090835
C	1.801371	-1.304151	0.223404
C	1.037918	-0.231431	0.667103
C	-0.346283	-0.332026	0.768055
C	-0.957800	-1.527873	0.437106
H	2.879737	-1.250826	0.136019
H	-0.963342	0.489861	1.111338
C	1.705962	1.099397	1.011469
H	1.356357	1.480806	1.968166
H	2.788949	0.959001	1.059400
H	1.836446	1.683482	-1.075784
C	0.542422	3.074667	-0.159544
C	0.328498	3.719379	-1.414456
C	-0.110903	3.579069	1.004518
C	-0.498392	4.812176	-1.500591
H	0.826875	3.331651	-2.296507
C	-0.934071	4.669657	0.905075
H	0.045168	3.105040	1.965121
C	-1.125039	5.280552	-0.343117
H	-0.666382	5.306268	-2.449207
H	-1.435043	5.063694	1.780452
H	-1.779194	6.143910	-0.410097
C	1.385707	1.979648	-0.129477
N	-0.879025	-3.880257	-0.346446
O	-0.612484	-4.836043	0.342794
O	-1.628910	-3.839766	-1.294807
F	-2.276002	-1.642286	0.546380
F	1.877649	-3.527303	-0.511241

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	N25	1.473145
C1	C6	1.385192
C1	C2	1.386197
C2	C3	1.384489
C2	F29	1.326043
C3	C4	1.389409
C3	H7	1.083214
C4	C9	1.528389
C4	C5	1.391518
C5	H8	1.083560
C5	C6	1.383304
C6	F28	1.327662
C9	H10	1.087642
C9	H11	1.093101
C9	C24	1.476199
H12	C24	1.089209
C13	C15	1.426988
C13	C24	1.382425
C13	C14	1.426962
C14	H17	1.084770
C14	C16	1.373088
C15	H19	1.082506
C15	C18	1.369991
C16	C20	1.397071
C16	H21	1.082691
C18	C20	1.402728
C18	H22	1.082831
C20	H23	1.085261
N25	O26	1.208148
N25	O27	1.209692

Total SCF energy

	Value	Units
Total Energy	-944.55168905923085	Eh
Nuclear Repulsion	1329.10937068700059	Eh
Electronic Energy	-2273.66105409681222	Eh
One Electron Energy	-3908.27832700362660	Eh
Two Electron Energy	1634.61727290681438	Eh
Potential Energy	-1885.47414753922112	Eh
Kinetic Energy	940.92245847999015	Eh
Virial Ratio	2.00385709847452

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.074750711	-3.653375182	1.421375529
y	30.135982804	-23.174336092	6.961646712
z	1.657806490	-1.420275407	0.237531083
μ [Debye]			18.070245037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-944.55168906	Eh
Dispersion correction	-0.0690137	Eh
Final Single Point Energy	-944.62093501	Eh
Nuclear Repulsion	1329.10937069	Eh
Zero point vibrational energy	0.21522638	Eh


Total enthalpy	-944.38897559	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02324951	Eh
Rotational entropy	0.01611693	Eh
Translational entropy	0.02023663	Eh
Final entropy	0.05960307	Eh
Final Gibbs free energy	-944.44857866	Eh

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