C14-freq

Title:	C14-freq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484804
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23LiN2O6
Calculation type:	Single point Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

47
C14-freq
N	1.326919	1.284895	-1.508803
O	2.547035	0.853704	-1.361443
C	0.935577	2.430633	-1.063110
C	0.419182	0.364893	-2.199712
H	-0.111393	2.687472	-1.238157
C	1.868057	3.320513	-0.326772
H	0.849613	0.136695	-3.184599
H	0.357465	-0.554541	-1.603101
H	-0.573815	0.818689	-2.305420
H	2.779124	3.500145	-0.920676
H	1.384929	4.277159	-0.088532
H	2.185013	2.827935	0.608487
C	0.653513	0.378818	1.527859
C	-0.557789	0.236183	1.327041
O	1.867065	0.505605	1.716338
Li	2.969672	-0.083944	0.252293
O	2.530112	-1.960800	-0.005534
O	4.899783	0.092692	0.470765
C	1.937069	-2.769135	0.993991
H	0.885803	-2.996614	0.741805
H	2.492943	-3.715882	1.112482
H	1.966969	-2.209802	1.937922
C	2.592002	-2.573822	-1.277677
H	1.583433	-2.856977	-1.628793
H	3.025340	-1.847956	-1.979561
H	3.223285	-3.479652	-1.247348
C	5.729555	-0.780393	-0.272927
H	6.758597	-0.778550	0.128911
H	5.312873	-1.793242	-0.186526
H	5.760569	-0.486584	-1.338164
C	5.357904	1.433265	0.475381
H	5.409494	1.838198	-0.550853
H	4.647444	2.028722	1.065472
H	6.357585	1.500446	0.941092
C	-1.922829	0.069776	0.973573
C	-2.931622	0.945290	1.463449
C	-2.324855	-0.976006	0.100589
C	-4.260725	0.791045	1.100119
H	-2.648948	1.757947	2.138839
C	-3.649942	-1.139447	-0.267661
H	-1.568136	-1.667063	-0.286375
C	-4.613036	-0.251796	0.233823
H	-3.946261	-1.947994	-0.939736
H	-5.027499	1.471930	1.481394
N	-6.007454	-0.417957	-0.154958
O	-6.290230	-1.333391	-0.915523
O	-6.835092	0.365235	0.294038

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	1.465519
N1	C3	1.290158
N1	O2	1.302430
C3	H5	1.092133
C3	C6	1.484452
C4	H9	1.096881
C4	H7	1.098794
C4	H8	1.097776
C6	H11	1.097881
C6	H10	1.102285
C6	H12	1.103541
C13	C14	1.236093
C13	O15	1.234629
C14	C35	1.419847
Li16	O18	1.950451
Li16	O2	1.913622
Li16	O15	1.925289
Li16	O17	1.944807
O17	C19	1.415682
O17	C23	1.413497
O18	C31	1.416698
O18	C27	1.415584
C19	H21	1.104249
C19	H22	1.097612
C19	H20	1.104765
C23	H25	1.098774
C23	H24	1.104840
C23	H26	1.104521
C27	H30	1.105448
C27	H29	1.098614
C27	H28	1.104719
C31	H33	1.098877
C31	H34	1.104881
C31	H32	1.104440
C35	C37	1.420347
C35	C36	1.422732
C36	H39	1.093832
C36	C38	1.386476
C37	C40	1.384983
C37	H41	1.095411
C38	H44	1.094037
C38	C42	1.400753
C40	C42	1.402484
C40	H43	1.092354
C42	N45	1.457107
N45	O46	1.223291
N45	O47	1.224733

Solvation input


CPCM Dielectric	-0.03247360396368Eh
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	-1153.22744751017194	Eh
Nuclear Repulsion	2020.40217940004686	Eh
Electronic Energy	-3173.59387661598112	Eh
One Electron Energy	-5586.48859908697068	Eh
Two Electron Energy	2412.89472247098956	Eh
Potential Energy	-2293.90216681394304	Eh
Kinetic Energy	1140.67471930377087	Eh
Virial Ratio	2.01100465189065

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	37.963482078	-32.763575910	5.199906169
y	-1.601837495	1.624813997	0.022976501
z	-7.596243587	5.449551292	-2.146692295
μ [Debye]			14.299243773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.22744751	Eh
Dispersion correction	-0.09366584	Eh
Final Single Point Energy	-1153.32111335	Eh
CPCM Dielectric	-0.0324736	Eh
Nuclear Repulsion	2020.4021794	Eh
Zero point vibrational energy	0.37787538	Eh


Total enthalpy	-1152.91235369	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0512016	Eh
Rotational entropy	0.01689929	Eh
Translational entropy	0.02058049	Eh
Final entropy	0.08868137	Eh
Final Gibbs free energy	-1153.00103506	Eh

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