C9-freq

Title:	C9-freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484813
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23LiN2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
C9-freq
N	0.995205	1.160782	-1.453908
O	2.219187	0.765225	-1.251282
C	0.539780	2.274811	-0.990029
C	0.159436	0.237177	-2.224081
H	-0.503788	2.504543	-1.215516
C	1.397852	3.163361	-0.167164
H	0.656176	0.048292	-3.185216
H	0.085686	-0.699862	-1.656056
H	-0.837384	0.667015	-2.379885
H	2.328446	3.407606	-0.705155
H	0.865065	4.088014	0.090437
H	1.689561	2.637963	0.758287
C	0.236424	0.168690	1.550028
C	-0.967433	0.076767	1.284664
O	1.445680	0.256403	1.801511
Li	2.604009	-0.226671	0.342392
O	2.235327	-2.105133	-0.010893
O	4.519650	0.002222	0.635200
C	1.613804	-2.963570	0.926787
H	0.583969	-3.210246	0.611185
H	2.189272	-3.900010	1.041743
H	1.579138	-2.436321	1.889289
C	2.377731	-2.670623	-1.298530
H	1.396100	-2.968102	-1.710529
H	2.824801	-1.909131	-1.951931
H	3.032329	-3.560762	-1.267668
C	5.406418	-0.816116	-0.104467
H	6.419600	-0.791557	0.335464
H	5.024016	-1.845282	-0.065655
H	5.465710	-0.486533	-1.157892
C	4.928215	1.357106	0.699071
H	4.997803	1.798181	-0.310962
H	4.177681	1.906471	1.284020
H	5.909110	1.444127	1.200139
C	-2.334044	0.050477	0.878982
C	-3.264666	1.001875	1.365648
C	-2.810718	-0.918304	-0.039208
C	-4.590879	0.991810	0.956540
H	-2.924405	1.759050	2.076532
C	-4.135745	-0.933595	-0.452589
H	-2.116153	-1.667361	-0.427726
C	-5.039027	0.023563	0.041317
H	-4.481528	-1.689680	-1.162579
H	-5.290418	1.737244	1.343943
C	-6.413469	0.012137	-0.387774
N	-7.519558	0.002995	-0.734954

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	C4	1.464487
N1	C3	1.289828
N1	O2	1.302173
C3	H5	1.092088
C3	C6	1.484222
C4	H9	1.096670
C4	H7	1.098275
C4	H8	1.098241
C6	H10	1.102314
C6	H12	1.103448
C6	H11	1.097818
C13	C14	1.236179
C13	O15	1.238240
C14	C35	1.425796
Li16	O18	1.951361
Li16	O2	1.916179
Li16	O15	1.924608
Li16	O17	1.946627
O17	C19	1.415079
O17	C23	1.413530
O18	C31	1.416586
O18	C27	1.415324
C19	H21	1.105124
C19	H22	1.098000
C19	H20	1.104995
C23	H24	1.105367
C23	H26	1.105350
C23	H25	1.098487
C27	H29	1.098599
C27	H30	1.105371
C27	H28	1.104844
C31	H33	1.098758
C31	H34	1.104897
C31	H32	1.104335
C35	C37	1.417331
C35	C36	1.417060
C36	H39	1.092908
C36	C38	1.387916
C37	H41	1.092910
C37	C40	1.388097
C38	H44	1.093210
C38	C42	1.405693
C40	H43	1.093305
C40	C42	1.405707
C42	C45	1.439910
C45	N46	1.159332

Solvation input


CPCM Dielectric	-0.03510226939372Eh
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	-1041.03595653343496	Eh
Nuclear Repulsion	1835.53096352381885	Eh
Electronic Energy	-2876.53081714492782	Eh
One Electron Energy	-5062.54106361241429	Eh
Two Electron Energy	2186.01024646748647	Eh
Potential Energy	-2070.11402580586036	Eh
Kinetic Energy	1029.07806927242564	Eh
Virial Ratio	2.01162000009335

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.705679837	-25.943504495	4.762175342
y	-3.236835890	3.021048321	-0.215787569
z	-7.010697288	4.850725928	-2.159971360
μ [Debye]			13.302701944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1041.03595653	Eh
Dispersion correction	-0.09228138	Eh
Final Single Point Energy	-1041.12823792	Eh
CPCM Dielectric	-0.03510227	Eh
Nuclear Repulsion	1835.53096352	Eh
Zero point vibrational energy	0.37451522	Eh


Total enthalpy	-1040.72472614	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04728749	Eh
Rotational entropy	0.01673214	Eh
Translational entropy	0.02049317	Eh
Final entropy	0.0845128	Eh
Final Gibbs free energy	-1040.80923894	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License