SP_constrD2_179-5

Title:	SP_constrD2_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503552
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_179-5
N	1.236261	1.492518	-1.493948
O	2.089472	1.063222	-0.489702
C	0.032587	1.960677	-0.835114
C	0.976136	0.398907	-2.412882
H	-0.749470	2.067768	-1.603477
C	0.262978	3.315827	-0.168944
H	1.927109	0.087813	-2.873417
H	0.532110	-0.486302	-1.911019
H	0.295227	0.731955	-3.213415
H	0.550531	4.066207	-0.923239
H	-0.647410	3.664277	0.343996
H	1.072478	3.232027	0.571232
C	0.389311	0.249783	0.948531
C	-0.470681	0.921814	0.189498
O	1.147012	-0.351466	1.630252
Li	2.713813	-0.511437	0.106507
O	2.563202	-2.285399	-0.619456
O	4.447556	-0.409548	0.909400
C	1.377210	-3.056772	-0.679097
H	0.950265	-3.045254	-1.697663
H	1.578897	-4.102699	-0.385906
H	0.653326	-2.620143	0.022010
C	3.573016	-2.728356	-1.508128
H	3.214307	-2.706504	-2.552674
H	4.432675	-2.050780	-1.408629
H	3.891892	-3.755999	-1.257715
C	5.205453	-1.457741	1.480178
H	5.355886	-1.289976	2.561917
H	4.648979	-2.394183	1.335793
H	6.191955	-1.541887	0.989232
C	5.039964	0.872588	1.035171
H	6.022543	0.899253	0.530265
H	4.357103	1.588482	0.556415
H	5.173896	1.137827	2.099403
C	-1.922098	0.698423	0.411052
C	-2.884573	1.586377	-0.101907
C	-2.388897	-0.411095	1.146134
C	-4.249535	1.379565	0.105621
H	-2.577141	2.466939	-0.669209
C	-3.746244	-0.625033	1.365322
H	-1.677487	-1.135962	1.554260
C	-4.674314	0.275219	0.839349
H	-4.085151	-1.492357	1.936966
H	-4.981304	2.081969	-0.300673
Cl	-6.377520	0.011971	1.102480

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	1.451926
N1	O2	1.385920
N1	C3	1.449850
O2	Li16	1.795778
C3	C6	1.527512
C3	H5	1.101573
C3	C14	1.543485
C4	H7	1.101463
C4	H9	1.102457
C4	H8	1.110234
C6	H11	1.101513
C6	H10	1.102142
C6	H12	1.100079
C13	C14	1.329415
C13	O15	1.183366
C14	C35	1.485127
Li16	O15	2.191405
Li16	O18	1.913343
Li16	O17	1.922667
O17	C23	1.416218
O17	C19	1.416033
O18	C31	1.417970
O18	C27	1.413826
C19	H21	1.104809
C19	H22	1.098273
C19	H20	1.104487
C23	H25	1.099101
C23	H26	1.104735
C23	H24	1.104638
C27	H28	1.104959
C27	H30	1.105122
C27	H29	1.098833
C31	H34	1.104934
C31	H33	1.099095
C31	H32	1.105035
C35	C37	1.410417
C35	C36	1.406395
C36	C38	1.396052
C36	H39	1.091666
C37	C40	1.391475
C37	H41	1.094579
C38	H44	1.092672
C38	C42	1.392255
C40	H43	1.092651
C40	C42	1.395856
C42	Cl45	1.743401

Solvation input


CPCM Dielectric	-0.02499149455673Eh
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	-1409.48146338807805	Eh
Nuclear Repulsion	1913.24047590351006	Eh
Electronic Energy	-3322.69375116221636	Eh
One Electron Energy	-5732.09228644882205	Eh
Two Electron Energy	2409.39853528660569	Eh
Potential Energy	-2813.50361267319295	Eh
Kinetic Energy	1404.02214928511466	Eh
Virial Ratio	2.00388833901641

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	42.101135726	-39.532358540	2.568777186
y	-5.219289598	2.624495491	-2.594794106
z	-10.900181037	10.730761585	-0.169419452
μ [Debye]			9.290706545

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1409.48146339	Eh
Dispersion correction	-0.09630904	Eh
Final Single Point Energy	-1409.57777243	Eh
CPCM Dielectric	-0.02499149	Eh
Nuclear Repulsion	1913.2404759	Eh

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