constrD21

Title:	constrD21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484845
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
N	1.782268	2.099528	-0.880991
O	2.506135	1.426707	0.088535
C	0.437717	2.209154	-0.352904
C	1.828786	1.358865	-2.130233
H	-0.234544	2.454808	-1.189210
C	0.337825	3.307281	0.703441
H	2.876188	1.291098	-2.463618
H	1.428920	0.328142	-2.032051
H	1.253164	1.891593	-2.904401
H	0.595655	4.283433	0.262167
H	-0.683013	3.366123	1.113281
H	1.035125	3.096391	1.527904
C	0.859970	0.080030	0.903091
C	-0.005449	0.851469	0.231213
O	1.621743	-0.599014	1.494498
Li	3.353797	-0.167758	0.162034
O	3.392668	-1.625418	-1.085913
O	5.002599	-0.205545	1.120560
C	2.293249	-2.439384	-1.454834
H	1.901382	-2.146399	-2.444931
H	2.591064	-3.502609	-1.486348
H	1.505358	-2.308924	-0.700821
C	4.464313	-1.670771	-2.011746
H	4.129333	-1.352037	-3.014775
H	5.247578	-0.984999	-1.659183
H	4.880860	-2.691596	-2.078347
C	5.852239	-1.316745	1.333387
H	5.964592	-1.522406	2.413016
H	5.394486	-2.189069	0.846791
H	6.850809	-1.137210	0.895571
C	5.458035	0.996394	1.720426
H	6.442998	1.286821	1.312529
H	4.717641	1.774236	1.487160
H	5.540891	0.878063	2.815646
C	-1.404556	0.406652	0.171829
C	-2.408848	1.237892	-0.364015
C	-1.784844	-0.870004	0.648579
C	-3.720288	0.799827	-0.429045
H	-2.201339	2.244151	-0.727181
C	-3.100942	-1.278372	0.593336
H	-1.058964	-1.574592	1.061464
C	-4.102824	-0.460001	0.047072
N	-5.483272	-0.905545	-0.021348
O	-5.931977	-1.512195	0.933353
O	-6.114311	-0.648589	-1.029700
F	-4.644280	1.621055	-0.921402
F	-3.416779	-2.495938	1.028210

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	1.384432
N1	C4	1.453049
N1	C3	1.448693
C3	C6	1.526999
C3	C14	1.543016
C3	H5	1.100767
C4	H7	1.101267
C4	H9	1.102033
C4	H8	1.109920
C6	H10	1.101849
C6	H12	1.100200
C6	H11	1.101609
C13	C14	1.339958
C13	O15	1.179475
C14	C35	1.469316
Li16	O18	1.907550
Li16	O2	1.807277
Li16	O15	2.227432
Li16	O17	1.919285
O17	C19	1.416815
O17	C23	1.416914
O18	C31	1.418421
O18	C27	1.414902
C19	H22	1.098329
C19	H20	1.104397
C19	H21	1.104597
C23	H25	1.099131
C23	H24	1.104477
C23	H26	1.104550
C27	H30	1.105015
C27	H28	1.104771
C27	H29	1.098755
C31	H32	1.104934
C31	H34	1.104705
C31	H33	1.098924
C35	C37	1.414836
C35	C36	1.409500
C36	C38	1.384198
C36	H39	1.089728
C37	C40	1.379105
C37	H41	1.092621
C38	F46	1.330636
C38	C42	1.400067
C40	F47	1.330915
C40	C42	1.404245
C42	N43	1.452180
N43	O45	1.216968
N43	O44	1.216887

Solvation input


CPCM Dielectric	-0.02897721772895Eh
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	-1351.52925633582754	Eh
Nuclear Repulsion	2387.11775941521546	Eh
Electronic Energy	-3738.61688173737548	Eh
One Electron Energy	-6594.84784158844468	Eh
Two Electron Energy	2856.23095985106920	Eh
Potential Energy	-2689.55456715613172	Eh
Kinetic Energy	1338.02531082030418	Eh
Virial Ratio	2.01009244399663

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1351.52925634	Eh
Dispersion correction	-0.0991231	Eh
Final Single Point Energy	-1351.62838211	Eh
CPCM Dielectric	-0.02897722	Eh
Nuclear Repulsion	2387.11775942	Eh

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