C2

Title:	C2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484809
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23ClLiNO4
Calculation type:	Geometry optimization
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
C2
N	1.112999	1.211973	-1.605828
O	2.368400	0.946302	-1.382717
C	0.562523	2.321581	-1.245836
C	0.359841	0.148194	-2.274233
H	-0.498636	2.435487	-1.477431
C	1.341064	3.359393	-0.525218
H	0.863363	-0.081056	-3.223015
H	0.379244	-0.735647	-1.622767
H	-0.674680	0.466785	-2.451185
H	2.253283	3.618380	-1.086961
H	0.733640	4.260186	-0.367379
H	1.664118	2.958741	0.450895
C	0.390097	0.418485	1.469814
C	-0.781793	0.106240	1.239109
O	1.572914	0.726812	1.694591
Li	2.809318	0.196864	0.330810
O	2.647509	-1.738711	0.189876
O	4.692036	0.631881	0.627410
C	2.179033	-2.546804	1.252468
H	1.188557	-2.974655	1.014107
H	2.886649	-3.370235	1.459516
H	2.090873	-1.909145	2.142060
C	2.825948	-2.436591	-1.025794
H	1.879199	-2.901311	-1.357206
H	3.154806	-1.711636	-1.782667
H	3.589088	-3.229056	-0.917497
C	5.646974	-0.157379	-0.057131
H	6.656941	-0.000632	0.362624
H	5.364597	-1.211124	0.071856
H	5.665483	0.087333	-1.134931
C	4.969853	2.019714	0.571218
H	4.993352	2.377313	-0.473461
H	4.173075	2.543725	1.117025
H	5.940260	2.242070	1.050527
C	-2.129667	-0.223737	0.879178
C	-3.218714	0.586585	1.272680
C	-2.424077	-1.368254	0.103221
C	-4.528311	0.276402	0.911750
H	-3.026731	1.479008	1.874501
C	-3.730010	-1.687186	-0.263379
H	-1.605859	-2.019487	-0.216317
C	-4.777836	-0.860885	0.143295
H	-3.936552	-2.576605	-0.864144
H	-5.356686	0.916713	1.225464
Cl	-6.415984	-1.254296	-0.313234

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	1.464800
N1	C3	1.289902
N1	O2	1.302456
O2	Li16	1.921520
C3	C6	1.484072
C3	H5	1.092094
C4	H9	1.096835
C4	H7	1.098307
C4	H8	1.098162
C6	H10	1.102167
C6	H12	1.103487
C6	H11	1.097864
C13	C14	1.234523
C13	O15	1.242838
C14	C35	1.433597
O15	Li16	1.915578
Li16	O18	1.954952
Li16	O17	1.947433
O17	C19	1.414774
O17	C23	1.413057
O18	C31	1.416482
O18	C27	1.415427
C19	H22	1.098069
C19	H21	1.105273
C19	H20	1.104950
C23	H25	1.098437
C23	H24	1.105501
C23	H26	1.105492
C27	H30	1.105387
C27	H29	1.098523
C27	H28	1.104897
C31	H34	1.104929
C31	H33	1.098794
C31	H32	1.104438
C35	C37	1.413756
C35	C36	1.413325
C36	C38	1.393387
C36	H39	1.093373
C37	H41	1.093476
C37	C40	1.393404
C38	H44	1.092987
C38	C42	1.395065
C40	H43	1.092998
C40	C42	1.395026
C42	Cl45	1.745486

Solvation input


CPCM Dielectric	-0.03073113163632Eh
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
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-1408.29121179885033	Eh
Nuclear Repulsion	1877.95900676433507	Eh
Electronic Energy	-3286.21565550935475	Eh
One Electron Energy	-5659.66137210100442	Eh
Two Electron Energy	2373.44571659164967	Eh
Potential Energy	-2804.60324615783111	Eh
Kinetic Energy	1396.31203435898078	Eh
Virial Ratio	2.00857915504923

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	43.089696683	-39.943483862	3.146212821
y	3.163986611	-3.171932692	-0.007946081
z	-6.283218005	3.729342571	-2.553875434
μ [Debye]			10.300084973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1408.2912118	Eh
Dispersion correction	-0.09174873	Eh
Final Single Point Energy	-1408.38294081	Eh
CPCM Dielectric	-0.03073113	Eh
Nuclear Repulsion	1877.95900676	Eh
Zero point vibrational energy	0.36800082	Eh


Total enthalpy	-1407.98777223	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04263463	Eh
Rotational entropy	0.01680202	Eh
Translational entropy	0.02053506	Eh
Final entropy	0.07997171	Eh
Final Gibbs free energy	-1408.07471586	Eh

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