SP_constrD2_178-5

Title:	SP_constrD2_178-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503550
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H23ClLiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_constrD2_178-5
N	1.225178	1.501127	-1.479972
O	2.048557	1.067078	-0.454171
C	0.004008	1.955815	-0.842789
C	0.992537	0.412128	-2.412544
H	-0.770698	2.043672	-1.621067
C	0.204125	3.319477	-0.183648
H	1.956670	0.104607	-2.847210
H	0.534119	-0.475758	-1.929142
H	0.335579	0.750520	-3.230475
H	0.481227	4.071354	-0.940349
H	-0.715352	3.653275	0.322717
H	1.010801	3.254832	0.561614
C	0.393119	0.242700	0.930975
C	-0.481207	0.913875	0.184336
O	1.148229	-0.364819	1.613705
Li	2.705008	-0.510566	0.115383
O	2.559314	-2.271438	-0.640344
O	4.450534	-0.402993	0.890707
C	1.377517	-3.049598	-0.696216
H	0.939966	-3.029413	-1.710140
H	1.588750	-4.097454	-0.416997
H	0.658458	-2.625157	0.017256
C	3.561319	-2.695635	-1.546724
H	3.189500	-2.664029	-2.586424
H	4.416978	-2.012660	-1.449567
H	3.890993	-3.723842	-1.313158
C	5.226168	-1.453038	1.433864
H	5.393909	-1.298842	2.515055
H	4.674329	-2.391680	1.286113
H	6.204670	-1.522594	0.925016
C	5.036575	0.881469	1.022892
H	6.009575	0.921574	0.500678
H	4.340818	1.599320	0.566303
H	5.187985	1.133563	2.087944
C	-1.928251	0.687210	0.426556
C	-2.903581	1.551421	-0.103060
C	-2.379795	-0.403481	1.199125
C	-4.264820	1.340171	0.124046
H	-2.609624	2.416816	-0.699976
C	-3.733094	-0.621971	1.437184
H	-1.658790	-1.109642	1.622816
C	-4.673754	0.254831	0.894024
H	-4.059255	-1.474548	2.037714
H	-5.006039	2.024473	-0.295811
Cl	-6.372298	-0.013909	1.181633

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	1.452491
N1	O2	1.385142
N1	C3	1.450517
O2	Li16	1.801189
C3	C6	1.527772
C3	H5	1.101637
C3	C14	1.541447
C4	H7	1.101388
C4	H9	1.102322
C4	H8	1.110030
C6	H11	1.101483
C6	H10	1.102135
C6	H12	1.100146
C13	C14	1.331312
C13	O15	1.185492
C14	C35	1.484582
Li16	O15	2.165588
Li16	O18	1.912998
Li16	O17	1.921723
O17	C23	1.416150
O17	C19	1.416086
O18	C31	1.418013
O18	C27	1.413939
C19	H21	1.104801
C19	H22	1.098289
C19	H20	1.104491
C23	H25	1.099112
C23	H26	1.104739
C23	H24	1.104638
C27	H28	1.104938
C27	H30	1.105093
C27	H29	1.098820
C31	H33	1.099027
C31	H34	1.104904
C31	H32	1.105009
C35	C37	1.410802
C35	C36	1.406635
C36	C38	1.396129
C36	H39	1.091617
C37	C40	1.391340
C37	H41	1.094544
C38	H44	1.092682
C38	C42	1.392141
C40	H43	1.092660
C40	C42	1.395939
C42	Cl45	1.743557

Solvation input


CPCM Dielectric	-0.02481038919121Eh
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	-1409.48211821479435	Eh
Nuclear Repulsion	1914.35465127322072	Eh
Electronic Energy	-3323.80875288977586	Eh
One Electron Energy	-5734.35862920812815	Eh
Two Electron Energy	2410.54987631835229	Eh
Potential Energy	-2813.50662684921508	Eh
Kinetic Energy	1404.02450863442073	Eh
Virial Ratio	2.00388711845613

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	42.086580566	-39.396728728	2.689851838
y	-4.987894537	2.431296459	-2.556598077
z	-11.481489460	11.175261692	-0.306227768
μ [Debye]			9.464664674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1409.48211821	Eh
Dispersion correction	-0.09640536	Eh
Final Single Point Energy	-1409.57852357	Eh
CPCM Dielectric	-0.02481039	Eh
Nuclear Repulsion	1914.35465127	Eh

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