SP_constrD9

Title:	SP_constrD9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484791
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
SP_constrD9
N	0.977404	1.818595	-1.274037
O	1.822623	1.319009	-0.295746
C	-0.298004	2.052924	-0.627398
C	0.878939	0.868232	-2.367570
H	-1.052166	2.194565	-1.417057
C	-0.254045	3.303812	0.247695
H	1.878299	0.730553	-2.809821
H	0.507628	-0.125575	-2.040100
H	0.205563	1.258965	-3.147932
H	-0.020701	4.188925	-0.365967
H	-1.221221	3.468330	0.748611
H	0.524757	3.191853	1.016568
C	0.176092	0.136386	0.907103
C	-0.723100	0.819955	0.199064
O	0.972484	-0.469035	1.534195
Li	2.583433	-0.279588	0.027491
O	2.537073	-1.943270	-0.936930
O	4.300571	-0.188341	0.858736
C	1.411591	-2.785783	-1.108157
H	0.971235	-2.656284	-2.112709
H	1.695643	-3.844924	-0.974444
H	0.665916	-2.515375	-0.348631
C	3.562255	-2.169102	-1.888129
H	3.185406	-2.016479	-2.915128
H	4.371284	-1.451693	-1.690858
H	3.959939	-3.195810	-1.798788
C	5.128437	-1.261839	1.261466
H	5.275727	-1.254626	2.356429
H	4.631457	-2.198001	0.971668
H	6.114314	-1.204993	0.765451
C	4.804961	1.093957	1.194068
H	5.783973	1.266339	0.711707
H	4.075936	1.830446	0.828002
H	4.919227	1.193970	2.288465
C	-2.139790	0.410919	0.304991
C	-3.176333	1.233902	-0.178909
C	-2.503825	-0.820243	0.896856
C	-4.509647	0.848045	-0.081433
H	-2.948215	2.199523	-0.632812
C	-3.830010	-1.211239	1.002530
H	-1.730000	-1.493835	1.277289
C	-4.848271	-0.377136	0.509710
H	-4.083920	-2.169282	1.462900
H	-5.295858	1.504317	-0.462950
C	-6.228565	-0.779097	0.610850
N	-7.338095	-1.103089	0.692666

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	1.452136
N1	O2	1.386014
N1	C3	1.449040
C3	C14	1.544007
C3	H5	1.101083
C3	C6	1.527233
C4	H7	1.101482
C4	H9	1.102303
C4	H8	1.110298
C6	H10	1.102023
C6	H11	1.101550
C6	H12	1.100106
C13	C14	1.333091
C13	O15	1.180686
C14	C35	1.478358
Li16	O2	1.799674
Li16	O18	1.909936
Li16	O15	2.213866
Li16	O17	1.923563
O17	C19	1.416283
O17	C23	1.416608
O18	C31	1.418148
O18	C27	1.414196
C19	H21	1.104692
C19	H20	1.104449
C19	H22	1.098195
C23	H25	1.099145
C23	H26	1.104655
C23	H24	1.104552
C27	H30	1.105086
C27	H29	1.098804
C27	H28	1.104849
C31	H33	1.099044
C31	H34	1.104882
C31	H32	1.104922
C35	C37	1.413713
C35	C36	1.409213
C36	C38	1.391443
C36	H39	1.091096
C37	H41	1.094194
C37	C40	1.386655
C38	H44	1.092875
C38	C42	1.401850
C40	H43	1.092821
C40	C42	1.405509
C42	C45	1.441185
C45	N46	1.158759

Solvation input


CPCM Dielectric	-0.03173308454326Eh
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	-1042.17010681687407	Eh
Nuclear Repulsion	1869.48115689188353	Eh
Electronic Energy	-2911.61914059722722	Eh
One Electron Energy	-5132.24484128887798	Eh
Two Electron Energy	2220.62570069165076	Eh
Potential Energy	-2079.22630462428242	Eh
Kinetic Energy	1037.05619780740858	Eh
Virial Ratio	2.00493117829128

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.555439317	-26.054584406	4.500854910
y	-0.987401635	-0.903951848	-1.891353483
z	-8.637284294	7.989143727	-0.648140566
μ [Debye]			12.518193639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1042.17010682	Eh
Dispersion correction	-0.09692964	Eh
Final Single Point Energy	-1042.26703646	Eh
CPCM Dielectric	-0.03173308	Eh
Nuclear Repulsion	1869.48115689	Eh

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