Y_position,_F_group,_La_complex

Title:	Y_position,_F_group,_La_complex
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445921
Program:	Orca 5.0.4 - RELEASE
Author:	Anton, Pozdeev
Formula:	C18H16F2LaN7O11
Calculation type:	Single point Minimum
Method:	DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

55
Y_position,_F_group,_La_complex
C	-0.389726	-0.438736	-4.045142
C	-0.525602	0.915708	-4.309965
C	-0.319654	-0.945717	-2.723874
C	-0.606521	1.790717	-3.204238
C	-0.394820	0.035415	-1.688982
N	-0.534291	1.355541	-1.940027
C	-0.148301	-2.333355	-2.403254
C	-0.029694	-2.737905	-1.094062
C	-0.078362	-1.778078	-0.029393
C	-0.274317	-0.391177	-0.307726
H	-0.533130	1.275566	-5.344803
H	-0.103933	-3.065168	-3.219067
H	0.111220	-3.797722	-0.849154
C	0.090792	-2.098753	1.340154
N	-0.324767	0.551994	0.656090
C	-0.212324	0.199459	1.941688
C	0.029781	-1.136712	2.336600
H	0.198757	-1.424089	3.379704
C	-0.616064	3.299719	-3.305626
O	0.033364	3.925650	-2.417934
C	-0.255985	1.387000	2.877379
O	0.131701	2.496551	2.407632
N	-1.269315	3.928154	-4.291706
N	-0.684380	1.269594	4.142980
C	-2.256143	3.310454	-5.176481
H	-1.846178	3.184688	-6.196889
H	-2.594038	2.341227	-4.780074
H	-3.131088	3.982872	-5.229503
C	-1.140897	5.379314	-4.411397
H	-0.203765	5.710916	-3.939859
H	-1.141844	5.642532	-5.483662
H	-1.998229	5.878417	-3.918733
C	-1.427392	0.133592	4.688355
H	-1.859810	-0.480878	3.884708
H	-0.782904	-0.486246	5.340786
H	-2.257262	0.535895	5.296167
C	-0.563801	2.420943	5.036378
H	-1.522429	2.974161	5.078391
H	-0.320973	2.050444	6.047836
H	0.231039	3.091867	4.677750
La	-0.354921	3.201732	0.011608
N	2.725188	3.251060	0.042597
O	3.956306	3.267189	0.078735
O	2.030453	4.272513	0.382210
O	2.078388	2.214114	-0.335190
N	-3.385625	2.827288	-0.474444
O	-4.598709	2.706384	-0.660503
O	-2.677611	3.626549	-1.181032
O	-2.774361	2.161112	0.427258
N	-1.488820	5.933345	0.945631
O	-1.969774	7.013947	1.297353
O	-1.800762	4.839777	1.531726
O	-0.656915	5.852784	-0.021491
F	0.327794	-3.375259	1.674697
F	-0.296377	-1.300717	-5.066947

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.386763
C1	C3	1.416929
C1	F55	1.340079
C2	C4	1.412381
C2	H11	1.095648
C3	C5	1.428031
C3	C7	1.434468
C4	N6	1.338964
C4	C19	1.512434
C5	C10	1.450645
C5	N6	1.351003
N6	La41	2.692485
C7	C8	1.375395
C7	H12	1.096845
C8	H13	1.096836
C8	C9	1.434279
C9	C14	1.416723
C9	C10	1.428062
C10	N15	1.349466
C14	F54	1.340730
C14	C17	1.386416
N15	C16	1.337792
N15	La41	2.727156
C16	C21	1.512507
C16	C17	1.414186
C17	H18	1.095082
C19	N23	1.339411
C19	O20	1.265521
O20	La41	2.564663
C21	O22	1.265727
C21	N24	1.341288
O22	La41	2.544605
N23	C29	1.461740
N23	C25	1.462262
N24	C37	1.462294
N24	C33	1.462874
C25	H28	1.104756
C25	H26	1.106852
C25	H27	1.100324
C29	H32	1.107628
C29	H31	1.104100
C29	H30	1.100238
C33	H35	1.106901
C33	H36	1.104521
C33	H34	1.100185
C37	H38	1.107602
C37	H39	1.104211
C37	H40	1.100238
La41	O44	2.640819
La41	O45	2.648896
La41	O53	2.668403
La41	O52	2.661655
La41	O48	2.645326
La41	O49	2.666335
N42	O44	1.281156
N42	O45	1.279191
N42	O43	1.231754
N46	O49	1.276911
N46	O47	1.233211
N46	O48	1.280378
N50	O53	1.278234
N50	O52	1.279338
N50	O51	1.233988

Solvation input


CPCM Dielectric	-0.08886304Eh
Parameters:
Epsilon	80.4000
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	2.0400
N	1.8600
H	1.3200
O	1.8240
La	2.4000
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2134.00324424	Eh
Nuclear Repulsion	4990.07526554	Eh
Electronic Energy	-7124.07850979	Eh
One Electron Energy	-12872.56309336	Eh
Two Electron Energy	5748.48458357	Eh
Potential Energy	-4225.52949240	Eh
Kinetic Energy	2091.52624816	Eh
Virial Ratio	2.02030909

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.69620	25.94510	-0.75110
y	-121.86410	113.56560	-8.29850
z	-35.80790	33.93087	-1.87703
μ [Debye]			21.71007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2134.00324424	Eh
Dispersion correction	-0.08204948	Eh
Final Single Point Energy	-2134.08529372	Eh
CPCM Dielectric	-0.08886304	Eh
Nuclear Repulsion	4990.07526554	Eh
Zero point vibrational energy	0.35997452	Eh


Total enthalpy	-2133.68486455	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.06847308	Eh
Rotational entropy	0.01785472	Eh
Translational entropy	0.02159291	Eh
Final entropy	0.1079207	Eh
Final Gibbs free energy	-2133.79278525	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License