SP_constrD15

Title:	SP_constrD15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484784
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F3LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD15
N	0.931329	1.619651	-1.785184
O	2.009078	1.289713	-0.976855
C	-0.175924	1.943218	-0.907594
C	0.631376	0.511464	-2.671620
H	-1.080386	2.007440	-1.532683
C	0.045052	3.286349	-0.215502
H	1.485343	0.354258	-3.349216
H	0.448704	-0.436752	-2.121609
H	-0.256075	0.744551	-3.283051
H	0.152339	4.087239	-0.964898
H	-0.801840	3.533327	0.444221
H	0.962027	3.246428	0.390826
C	0.586944	0.234163	0.752102
C	-0.426796	0.823777	0.125764
O	1.483310	-0.287183	1.305920
Li	3.030269	-0.108165	-0.585080
O	3.127872	-1.939369	-1.129733
O	4.527712	0.286259	0.543854
C	2.978455	-2.983342	-0.183241
H	1.973057	-3.435313	-0.255172
H	3.740920	-3.766140	-0.343989
H	3.107136	-2.553854	0.819196
C	3.016105	-2.370270	-2.474933
H	2.013850	-2.790215	-2.673066
H	3.179238	-1.498862	-3.123648
H	3.779160	-3.136301	-2.700563
C	5.523287	-0.598754	1.018111
H	5.283738	-0.953154	2.037229
H	5.564234	-1.458084	0.334425
H	6.510908	-0.103796	1.034209
C	4.387260	1.466072	1.318758
H	5.320259	2.057261	1.298656
H	3.569485	2.049045	0.872423
H	4.138994	1.218925	2.366319
C	-1.800432	0.424957	0.514022
C	-2.900345	1.247306	0.211678
C	-2.040498	-0.784745	1.197747
C	-4.181591	0.863232	0.586186
H	-2.790478	2.203088	-0.302107
C	-3.328578	-1.136402	1.566754
H	-1.233618	-1.479592	1.444455
C	-4.421488	-0.325082	1.267309
F	-3.554513	-2.285779	2.213345
F	-5.660481	-0.681467	1.620851
F	-5.226516	1.647764	0.297621

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	C3	1.449437
N1	C4	1.450455
N1	O2	1.387010
C3	C14	1.543993
C3	C6	1.527031
C3	H5	1.101323
C4	H8	1.111303
C4	H9	1.102609
C4	H7	1.101413
C6	H12	1.100032
C6	H11	1.101571
C6	H10	1.102057
C13	C14	1.329516
C13	O15	1.175580
C14	C35	1.482119
Li16	O18	1.916350
Li16	O2	1.774931
Li16	O17	1.912977
O17	C23	1.416944
O17	C19	1.417058
O18	C27	1.413979
O18	C31	1.418507
C19	H21	1.104520
C19	H22	1.098134
C19	H20	1.104661
C23	H24	1.104593
C23	H25	1.098542
C23	H26	1.104520
C27	H30	1.104825
C27	H28	1.105253
C27	H29	1.098886
C31	H32	1.104715
C31	H34	1.104582
C31	H33	1.099012
C35	C37	1.410138
C35	C36	1.406228
C36	C38	1.389014
C36	H39	1.090672
C37	C40	1.385272
C37	H41	1.093038
C38	F45	1.338144
C38	C42	1.390528
C40	F43	1.337981
C40	C42	1.393686
C42	F44	1.336827

Solvation input


CPCM Dielectric	-0.02500846412685Eh
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

Total SCF energy

	Value	Units
Total Energy	-1247.70471265703873	Eh
Nuclear Repulsion	2108.45903258714088	Eh
Electronic Energy	-3356.13925700492473	Eh
One Electron Energy	-5901.93343423049919	Eh
Two Electron Energy	2545.79417722557446	Eh
Potential Energy	-2489.87247898865189	Eh
Kinetic Energy	1242.16776633161294	Eh
Virial Ratio	2.00445748672241

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	55.116536181	-51.760886755	3.355649426
y	0.388034695	-2.600993757	-2.212959062
z	-15.197437242	15.142137713	-0.055299529
μ [Debye]			10.218100330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1247.70471266	Eh
Dispersion correction	-0.09260859	Eh
Final Single Point Energy	-1247.79732124	Eh
CPCM Dielectric	-0.02500846	Eh
Nuclear Repulsion	2108.45903259	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License