SP_TSCD21

Title:	SP_TSCD21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484777
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21F2LiN2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
SP_TSCD21
N	1.549734	1.565661	-1.354278
O	2.751482	1.021968	-1.066535
C	0.938948	2.305360	-0.423820
C	0.763021	0.811587	-2.305339
H	-0.013667	2.722043	-0.765010
C	1.780029	3.197015	0.446704
H	1.354042	0.656496	-3.220068
H	0.496156	-0.175511	-1.884213
H	-0.158077	1.358232	-2.555417
H	2.263896	3.959681	-0.186546
H	1.152925	3.702627	1.193677
H	2.574060	2.633966	0.955028
C	1.098857	0.454433	1.502338
C	0.124218	1.010191	0.882892
O	2.109142	0.066028	2.017081
Li	3.096070	-0.288119	0.182954
O	2.389858	-2.039847	-0.244839
O	5.012788	-0.336568	0.524040
C	1.948968	-3.035206	0.658754
H	0.940856	-3.394754	0.384165
H	2.643844	-3.894620	0.666181
H	1.916357	-2.588963	1.661506
C	2.437176	-2.472841	-1.591828
H	1.432282	-2.767630	-1.944148
H	2.801339	-1.633298	-2.199435
H	3.120352	-3.334219	-1.704396
C	5.759073	-0.874677	-0.553558
H	6.813694	-1.024763	-0.261213
H	5.319575	-1.848035	-0.813117
H	5.720232	-0.209317	-1.434750
C	5.509936	0.911621	0.977913
H	5.474371	1.667056	0.173487
H	4.875798	1.239491	1.813435
H	6.550106	0.808215	1.335328
C	-1.241397	0.599487	0.625512
C	-2.226736	1.546370	0.279923
C	-1.611216	-0.763450	0.694604
C	-3.524779	1.139923	0.024197
H	-1.999361	2.611899	0.218431
C	-2.908821	-1.148216	0.423618
H	-0.880907	-1.531874	0.956659
C	-3.896319	-0.209682	0.082869
N	-5.258642	-0.626256	-0.203607
O	-5.415992	-1.630404	-0.872750
O	-6.165965	0.051782	0.240680
F	-3.236579	-2.435869	0.516354
F	-4.431275	2.053491	-0.316211

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	1.350036
N1	C4	1.446396
N1	C3	1.336400
C3	H5	1.094308
C3	C6	1.503422
C4	H7	1.100040
C4	H9	1.099901
C4	H8	1.105860
C6	H12	1.098136
C6	H10	1.103083
C6	H11	1.098577
C13	C14	1.281601
C13	O15	1.198539
C14	C35	1.449078
Li16	O2	1.842903
Li16	O15	2.112692
Li16	O17	1.936567
Li16	O18	1.947433
O17	C19	1.414780
O17	C23	1.415663
O18	C27	1.416940
O18	C31	1.418144
C19	H22	1.098047
C19	H21	1.105215
C19	H20	1.104972
C23	H24	1.104917
C23	H26	1.105157
C23	H25	1.098469
C27	H28	1.104634
C27	H29	1.099070
C27	H30	1.104858
C31	H33	1.098966
C31	H34	1.104713
C31	H32	1.104105
C35	C36	1.409579
C35	C37	1.413908
C36	H39	1.091253
C36	C38	1.384020
C37	H41	1.092016
C37	C40	1.380310
C38	F47	1.331247
C38	C42	1.401042
C40	F46	1.331944
C40	C42	1.404318
C42	N43	1.453109
N43	O45	1.216701
N43	O44	1.216891

Solvation input


CPCM Dielectric	-0.02558469484228Eh
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	-1353.00935650363976	Eh
Nuclear Repulsion	2419.75323418404150	Eh
Electronic Energy	-3772.73564049536390	Eh
One Electron Energy	-6662.95429713060366	Eh
Two Electron Energy	2890.21865663523977	Eh
Potential Energy	-2700.10485334373516	Eh
Kinetic Energy	1347.09549684009562	Eh
Virial Ratio	2.00439008197816

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	55.958869012	-51.579384638	4.379484374
y	-0.346156939	-0.202752946	-0.548909885
z	-7.756649176	7.288940727	-0.467708449
μ [Debye]			11.281671461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1353.0093565	Eh
Dispersion correction	-0.09972478	Eh
Final Single Point Energy	-1353.10908129	Eh
CPCM Dielectric	-0.02558469	Eh
Nuclear Repulsion	2419.75323418	Eh

Report data

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