D9

Title:	D9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484824
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23LiN2O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
D9
N	1.058142	2.076163	-0.821245
O	1.468056	1.138729	0.180604
C	-0.404756	2.219245	-0.594790
C	1.376593	1.474670	-2.110463
H	-0.871072	2.373646	-1.581898
C	-0.688138	3.430213	0.292610
H	2.460229	1.297818	-2.166373
H	0.840810	0.522344	-2.284407
H	1.101266	2.193597	-2.895979
H	-0.357226	4.362829	-0.192965
H	-1.766202	3.509756	0.503687
H	-0.160198	3.328464	1.254570
C	0.365833	0.322812	0.525335
C	-0.791159	0.891692	0.029003
O	0.691440	-0.704618	1.165002
Li	2.523080	-0.619473	0.485466
O	2.678679	-1.636035	-1.113766
O	4.208725	-0.359296	1.304056
C	1.613058	-2.431436	-1.608972
H	1.240694	-2.030893	-2.568423
H	1.944478	-3.474349	-1.758886
H	0.805538	-2.406438	-0.864999
C	3.776368	-1.534262	-2.003115
H	3.452568	-1.132724	-2.979543
H	4.512320	-0.849821	-1.558673
H	4.246419	-2.521543	-2.159202
C	5.220656	-1.350969	1.361020
H	5.411132	-1.653355	2.405781
H	4.871874	-2.223885	0.791585
H	6.159154	-0.976634	0.915338
C	4.529048	0.828643	2.012025
H	5.442203	1.291736	1.598373
H	3.685871	1.523564	1.897101
H	4.683495	0.613273	3.083892
C	-2.122171	0.350705	0.123115
C	-3.227628	1.029564	-0.453145
C	-2.388685	-0.881247	0.780461
C	-4.513701	0.514753	-0.382078
H	-3.070209	1.980286	-0.968007
C	-3.672468	-1.397386	0.851912
H	-1.559235	-1.424854	1.236145
C	-4.754177	-0.706850	0.271814
H	-3.850358	-2.347409	1.363451
H	-5.346093	1.059513	-0.835898
C	-6.086235	-1.242077	0.348424
N	-7.161121	-1.674180	0.409989

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	1.431961
N1	C4	1.457837
N1	C3	1.487221
O2	C13	1.414021
C3	H5	1.102575
C3	C6	1.527818
C3	C14	1.516846
C4	H9	1.099862
C4	H7	1.099395
C4	H8	1.106456
C6	H10	1.102297
C6	H12	1.102017
C6	H11	1.101409
C13	O15	1.253318
C13	C14	1.381521
C14	C35	1.439832
Li16	O18	1.891872
Li16	O2	2.072991
Li16	O17	1.901355
Li16	O15	1.955486
O17	C19	1.418957
O17	C23	1.416411
O18	C31	1.419516
O18	C27	1.417979
C19	H20	1.104371
C19	H21	1.104527
C19	H22	1.098276
C23	H25	1.098915
C23	H24	1.104306
C23	H26	1.104552
C27	H30	1.104327
C27	H28	1.104194
C27	H29	1.099039
C31	H34	1.104145
C31	H33	1.098667
C31	H32	1.104271
C35	C37	1.421562
C35	C36	1.419493
C36	C38	1.387107
C36	H39	1.092582
C37	H41	1.091395
C37	C40	1.385498
C38	H44	1.093432
C38	C42	1.406313
C40	H43	1.093554
C40	C42	1.408349
C42	C45	1.437608
C45	N46	1.160122

Solvation input


CPCM Dielectric	-0.03254767546300Eh
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	-1041.08662562718177	Eh
Nuclear Repulsion	1877.92896407424155	Eh
Electronic Energy	-2918.98278239040792	Eh
One Electron Energy	-5147.55051727366663	Eh
Two Electron Energy	2228.56773488325871	Eh
Potential Energy	-2070.18505512245338	Eh
Kinetic Energy	1029.09842949527183	Eh
Virial Ratio	2.01164922206498

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	31.664917829	-24.478770839	7.186146990
y	3.511593597	-3.561204606	-0.049611009
z	-8.199995261	6.503297223	-1.696698038
μ [Debye]			18.768377921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1041.08662563	Eh
Dispersion correction	-0.09493634	Eh
Final Single Point Energy	-1041.18750128	Eh
CPCM Dielectric	-0.03254768	Eh
Nuclear Repulsion	1877.92896407	Eh
Zero point vibrational energy	0.37833812	Eh


Total enthalpy	-1040.78147734	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04420523	Eh
Rotational entropy	0.01671316	Eh
Translational entropy	0.02049317	Eh
Final entropy	0.08141157	Eh
Final Gibbs free energy	-1040.86288891	Eh

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