constrD21_179-5

Title:	constrD21_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503504
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F2LiN2O6
Calculation type:	Geometry optimization Restricted
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
constrD21_179-5
N	1.788285	2.088503	-0.871638
O	2.485446	1.402306	0.107556
C	0.435565	2.202404	-0.364581
C	1.851543	1.354522	-2.124412
H	-0.225015	2.444748	-1.211195
C	0.321765	3.305052	0.685895
H	2.904284	1.279149	-2.438661
H	1.440039	0.327283	-2.039837
H	1.295645	1.897703	-2.905571
H	0.582579	4.279909	0.243520
H	-0.703548	3.363861	1.084336
H	1.010056	3.098803	1.519061
C	0.858212	0.069670	0.885957
C	-0.009101	0.846634	0.219948
O	1.613855	-0.619908	1.475805
Li	3.351353	-0.187075	0.172244
O	3.408415	-1.625338	-1.096800
O	4.999548	-0.221129	1.132354
C	2.317246	-2.444599	-1.478344
H	1.928840	-2.146724	-2.468322
H	2.623119	-3.505306	-1.516507
H	1.524308	-2.325669	-0.727804
C	4.484814	-1.653621	-2.017755
H	4.151625	-1.330260	-3.019878
H	5.259940	-0.963313	-1.656226
H	4.911034	-2.670044	-2.090431
C	5.855424	-1.329633	1.334794
H	5.968196	-1.545272	2.412388
H	5.402981	-2.199703	0.839363
H	6.853182	-1.140104	0.899509
C	5.448464	0.977374	1.743802
H	6.431734	1.277137	1.338721
H	4.704111	1.753728	1.518412
H	5.532007	0.848945	2.837788
C	-1.410525	0.409811	0.169030
C	-2.410568	1.237816	-0.380230
C	-1.799072	-0.856238	0.667587
C	-3.724731	0.807108	-0.437029
H	-2.197068	2.236102	-0.761443
C	-3.117599	-1.257267	0.619734
H	-1.077734	-1.557636	1.093600
C	-4.115296	-0.442043	0.060693
N	-5.498583	-0.879196	0.002088
O	-5.948469	-1.471114	0.965524
O	-6.131415	-0.630359	-1.007238
F	-4.643407	1.626167	-0.942892
F	-3.440371	-2.465335	1.075655

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	O2	1.384096
N1	C4	1.453331
N1	C3	1.449114
C3	C6	1.527181
C3	C14	1.541919
C3	H5	1.100841
C4	H7	1.101225
C4	H9	1.101943
C4	H8	1.109824
C6	H10	1.101847
C6	H12	1.100204
C6	H11	1.101581
C13	C14	1.341444
C13	O15	1.180862
C14	C35	1.468808
Li16	O18	1.907752
Li16	O2	1.811108
Li16	O15	2.214840
Li16	O17	1.918940
O17	C19	1.416832
O17	C23	1.416895
O18	C31	1.418381
O18	C27	1.415022
C19	H22	1.098274
C19	H20	1.104375
C19	H21	1.104588
C23	H25	1.099113
C23	H24	1.104458
C23	H26	1.104564
C27	H30	1.104950
C27	H28	1.104729
C27	H29	1.098717
C31	H32	1.104884
C31	H34	1.104662
C31	H33	1.098903
C35	C37	1.415065
C35	C36	1.409739
C36	C38	1.384110
C36	H39	1.089716
C37	C40	1.378995
C37	H41	1.092600
C38	F46	1.330684
C38	C42	1.400231
C40	F47	1.330967
C40	C42	1.404463
C42	N43	1.451902
N43	O45	1.217019
N43	O44	1.216952

Solvation input


CPCM Dielectric	-0.02897848082933Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200
F	1.7300

Restrictions in the Geometry Optimization

Total SCF energy

	Value	Units
Total Energy	-1351.52972003482273	Eh
Nuclear Repulsion	2387.29847694722184	Eh
Electronic Energy	-3738.79806318996270	Eh
One Electron Energy	-6595.20364136599801	Eh
Two Electron Energy	2856.40557817603531	Eh
Potential Energy	-2689.57324211221476	Eh
Kinetic Energy	1338.04352207739180	Eh
Virial Ratio	2.01007904282253

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1351.52972003	Eh
Dispersion correction	-0.09911359	Eh
Final Single Point Energy	-1351.62891219	Eh
CPCM Dielectric	-0.02897848	Eh
Nuclear Repulsion	2387.29847695	Eh

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