SP_TSCD19

Title:	SP_TSCD19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484775
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21LiN4O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

49
SP_TSCD19
N	1.697397	1.664920	-1.282153
O	2.897109	1.100598	-1.030040
C	1.109717	2.379112	-0.316004
C	0.886493	0.947034	-2.240890
H	0.155356	2.815565	-0.627594
C	1.975066	3.239957	0.562287
H	1.460794	0.811455	-3.169200
H	0.614770	-0.048926	-1.844093
H	-0.031881	1.511115	-2.460562
H	2.444056	4.022460	-0.057590
H	1.368870	3.721304	1.341788
H	2.780421	2.657969	1.029848
C	1.307396	0.464528	1.542571
C	0.326907	1.050163	0.955683
O	2.315343	0.048821	2.033619
Li	3.265535	-0.263111	0.150957
O	2.518270	-1.987305	-0.314759
O	5.183187	-0.347025	0.460530
C	2.083850	-3.010006	0.561727
H	1.061641	-3.340570	0.302818
H	2.761997	-3.881284	0.514828
H	2.088573	-2.604198	1.582049
C	2.526168	-2.371171	-1.677863
H	1.509469	-2.643412	-2.013901
H	2.883399	-1.513569	-2.263966
H	3.197209	-3.234241	-1.838898
C	5.909339	-0.844999	-0.649996
H	6.961042	-1.038199	-0.373155
H	5.442720	-1.790915	-0.959213
H	5.883301	-0.131790	-1.493368
C	5.712486	0.863685	0.975685
H	5.683538	1.663235	0.214653
H	5.096330	1.158047	1.836713
H	6.754546	0.719148	1.312486
C	-1.026694	0.621343	0.680513
C	-2.042798	1.551205	0.391121
C	-1.371926	-0.747027	0.664694
C	-3.348066	1.141389	0.102029
H	-1.822915	2.620078	0.400075
C	-2.663944	-1.173062	0.360632
H	-0.609977	-1.496692	0.887038
C	-3.660678	-0.224408	0.077777
N	-5.019505	-0.663531	-0.244357
O	-5.143211	-1.704774	-0.858311
O	-5.940969	0.038595	0.121094
C	-4.314434	2.171842	-0.207201
N	-5.020198	3.051516	-0.461635
C	-2.915863	-2.596504	0.390269
N	-3.033149	-3.745215	0.450448

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	1.349566
N1	C3	1.337491
N1	C4	1.446410
C3	H5	1.094707
C3	C6	1.503755
C4	H7	1.099983
C4	H9	1.099934
C4	H8	1.105992
C6	H12	1.098144
C6	H10	1.102955
C6	H11	1.098540
C13	C14	1.284042
C13	O15	1.195783
C14	C35	1.446320
Li16	O2	1.841248
Li16	O15	2.131803
Li16	O17	1.936012
Li16	O18	1.944291
O17	C19	1.415226
O17	C23	1.416145
O18	C27	1.417231
O18	C31	1.418225
C19	H22	1.098071
C19	H21	1.105083
C19	H20	1.105087
C23	H26	1.105042
C23	H25	1.098459
C23	H24	1.104859
C27	H28	1.104557
C27	H29	1.099139
C27	H30	1.104817
C31	H33	1.098939
C31	H34	1.104633
C31	H32	1.104214
C35	C36	1.407430
C35	C37	1.411337
C36	H39	1.091292
C36	C38	1.398302
C37	C40	1.394012
C37	H41	1.091788
C38	C46	1.446141
C38	C42	1.401326
C40	C48	1.445866
C40	C42	1.404788
C42	N43	1.463902
N43	O45	1.214756
N43	O44	1.215084
C46	N47	1.156143
C48	N49	1.156250

Solvation input


CPCM Dielectric	-0.03880593552435Eh
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

Total SCF energy

	Value	Units
Total Energy	-1339.03770429545466	Eh
Nuclear Repulsion	2566.44655237047937	Eh
Electronic Energy	-3905.44658556165678	Eh
One Electron Energy	-6923.99955751582547	Eh
Two Electron Energy	3018.55297195416870	Eh
Potential Energy	-2671.93646663345316	Eh
Kinetic Energy	1332.89876233799828	Eh
Virial Ratio	2.00460570759829

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	51.554793180	-46.032664794	5.522128386
y	0.246729011	-0.435158632	-0.188429621
z	-7.559974525	7.329094753	-0.230879772
μ [Debye]			14.056559620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1339.0377043	Eh
Dispersion correction	-0.11131495	Eh
Final Single Point Energy	-1339.14901925	Eh
CPCM Dielectric	-0.03880594	Eh
Nuclear Repulsion	2566.44655237	Eh

Report data

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