constrD21_178-5

Title:	constrD21_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503502
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_178-5
N	1.811865	2.095326	-0.807151
O	2.452075	1.382879	0.191199
C	0.440306	2.211721	-0.350350
C	1.919402	1.378848	-2.067805
H	-0.192429	2.447968	-1.219876
C	0.289277	3.318536	0.691313
H	2.983598	1.293814	-2.337546
H	1.489447	0.357264	-2.017208
H	1.405999	1.943229	-2.862605
H	0.556875	4.293373	0.252980
H	-0.747346	3.372809	1.059867
H	0.953861	3.119548	1.545304
C	0.864769	0.081909	0.899472
C	-0.004228	0.855177	0.225630
O	1.607129	-0.617951	1.501169
Li	3.328213	-0.213710	0.241876
O	3.354663	-1.637027	-1.045792
O	5.019599	-0.234879	1.123044
C	2.256704	-2.457231	-1.405694
H	1.829450	-2.140154	-2.373561
H	2.569711	-3.513899	-1.480063
H	1.491735	-2.362979	-0.623389
C	4.400885	-1.643860	-2.001243
H	4.031503	-1.317703	-2.989654
H	5.178070	-0.945987	-1.659313
H	4.837647	-2.653988	-2.095752
C	5.880195	-1.344605	1.298583
H	6.042027	-1.547986	2.372270
H	5.402191	-2.218557	0.835013
H	6.857319	-1.164092	0.815422
C	5.504612	0.970141	1.692879
H	6.467127	1.258397	1.233426
H	4.753605	1.747396	1.494482
H	5.643580	0.857387	2.782919
C	-1.402184	0.413702	0.159165
C	-2.398074	1.233020	-0.411335
C	-1.793165	-0.850445	0.661554
C	-3.709215	0.796230	-0.484566
H	-2.182629	2.229162	-0.797132
C	-3.108855	-1.257731	0.596398
H	-1.074969	-1.544976	1.103711
C	-4.102053	-0.451181	0.016397
N	-5.481954	-0.895010	-0.060127
O	-5.943172	-1.485334	0.899082
O	-6.101698	-0.653263	-1.079401
F	-4.623673	1.607923	-1.009946
F	-3.433081	-2.464206	1.055910

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	1.383529
N1	C4	1.454013
N1	C3	1.450307
C3	C6	1.527387
C3	C14	1.539342
C3	H5	1.101018
C4	H7	1.101138
C4	H9	1.101733
C4	H8	1.109529
C6	H10	1.101840
C6	H12	1.100258
C6	H11	1.101528
C13	C14	1.344307
C13	O15	1.184458
C14	C35	1.467514
Li16	O18	1.907273
Li16	O2	1.821890
Li16	O15	2.170567
Li16	O17	1.919536
O17	C19	1.416961
O17	C23	1.416868
O18	C31	1.418458
O18	C27	1.415250
C19	H22	1.098209
C19	H20	1.104468
C19	H21	1.104559
C23	H25	1.099072
C23	H24	1.104435
C23	H26	1.104559
C27	H30	1.104899
C27	H28	1.104698
C27	H29	1.098716
C31	H32	1.104818
C31	H34	1.104632
C31	H33	1.098862
C35	C37	1.415390
C35	C36	1.410159
C36	C38	1.383922
C36	H39	1.089750
C37	C40	1.378828
C37	H41	1.092557
C38	F46	1.330828
C38	C42	1.400471
C40	F47	1.331111
C40	C42	1.404766
C42	N43	1.451539
N43	O45	1.217146
N43	O44	1.217081

Solvation input


CPCM Dielectric	-0.02887854150748Eh
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	-1351.53076481784433	Eh
Nuclear Repulsion	2386.88234061349476	Eh
Electronic Energy	-3738.38306745873751	Eh
One Electron Energy	-6594.37642703814072	Eh
Two Electron Energy	2855.99335957940320	Eh
Potential Energy	-2689.54456706695873	Eh
Kinetic Energy	1338.01380224911441	Eh
Virial Ratio	2.01010225944307

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	61.778520629	-55.976997942	5.801522686
y	4.705653463	-5.900540563	-1.194887100
z	-6.908601025	5.905661100	-1.002939925
μ [Debye]			15.270116537

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1351.53076482	Eh
Dispersion correction	-0.09937392	Eh
Final Single Point Energy	-1351.63009712	Eh
CPCM Dielectric	-0.02887854	Eh
Nuclear Repulsion	2386.88234061	Eh

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