SP_constrD9_179-0

Title:	SP_constrD9_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503563
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_179-0
N	1.032424	1.803419	-1.214536
O	1.814090	1.291360	-0.191800
C	-0.270759	2.049894	-0.628924
C	0.977561	0.853565	-2.312278
H	-0.991372	2.178906	-1.451400
C	-0.261679	3.313794	0.228722
H	1.996859	0.699752	-2.700207
H	0.572151	-0.133319	-2.005803
H	0.354540	1.256141	-3.127492
H	-0.008749	4.190995	-0.388550
H	-1.246206	3.482884	0.692886
H	0.489509	3.214223	1.026298
C	0.167145	0.148169	0.932498
C	-0.717275	0.827821	0.198913
O	0.935676	-0.467015	1.588145
Li	2.568525	-0.316324	0.137213
O	2.510405	-1.972520	-0.839732
O	4.285227	-0.249017	0.972631
C	1.376054	-2.801252	-1.020060
H	0.945567	-2.666433	-2.028192
H	1.645985	-3.863774	-0.884083
H	0.627534	-2.521137	-0.266936
C	3.537476	-2.206906	-1.786779
H	3.166834	-2.047813	-2.815034
H	4.353174	-1.498642	-1.584154
H	3.923630	-3.238078	-1.698474
C	5.093598	-1.337153	1.376331
H	5.235066	-1.335513	2.472061
H	4.583043	-2.264218	1.081049
H	6.082885	-1.294697	0.885788
C	4.809706	1.023612	1.313716
H	5.793475	1.180825	0.835951
H	4.095374	1.773969	0.947017
H	4.920861	1.118861	2.408832
C	-2.137258	0.427340	0.281672
C	-3.159281	1.238858	-0.251002
C	-2.520970	-0.786101	0.898046
C	-4.495775	0.858885	-0.177585
H	-2.917009	2.190990	-0.725544
C	-3.850441	-1.171242	0.979451
H	-1.759471	-1.450215	1.317808
C	-4.853424	-0.349046	0.437445
H	-4.118953	-2.115672	1.459298
H	-5.269833	1.506277	-0.597272
C	-6.236909	-0.745318	0.513013
N	-7.349105	-1.064842	0.574227

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	O2	1.385350
N1	C4	1.452677
N1	C3	1.449820
C3	C14	1.542126
C3	H5	1.101088
C3	C6	1.527443
C4	H7	1.101415
C4	H9	1.102178
C4	H8	1.110056
C6	H10	1.102034
C6	H11	1.101514
C6	H12	1.100148
C13	O15	1.182778
C13	C14	1.335018
C14	C35	1.477696
Li16	O15	2.189545
Li16	O2	1.806120
Li16	O18	1.910371
Li16	O17	1.923742
O17	C19	1.416357
O17	C23	1.416584
O18	C31	1.418098
O18	C27	1.414382
C19	H21	1.104674
C19	H20	1.104457
C19	H22	1.098154
C23	H25	1.099117
C23	H26	1.104639
C23	H24	1.104534
C27	H30	1.105045
C27	H29	1.098775
C27	H28	1.104826
C31	H32	1.104888
C31	H34	1.104856
C31	H33	1.098988
C35	C37	1.414069
C35	C36	1.409551
C36	C38	1.391397
C36	H39	1.091073
C37	H41	1.094134
C37	C40	1.386526
C38	H44	1.092895
C38	C42	1.401882
C40	H43	1.092840
C40	C42	1.405614
C42	C45	1.441101
C45	N46	1.158802

Solvation input


CPCM Dielectric	-0.03156445636284Eh
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	-1042.17074723568930	Eh
Nuclear Repulsion	1871.40118615698202	Eh
Electronic Energy	-2913.53997230761433	Eh
One Electron Energy	-5136.10083997903712	Eh
Two Electron Energy	2222.56086767142278	Eh
Potential Energy	-2079.22872021116336	Eh
Kinetic Energy	1037.05797297547406	Eh
Virial Ratio	2.00493007565001

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.673252221	-26.080526212	4.592726009
y	-1.291698905	-0.595987796	-1.887686700
z	-8.197487097	7.552478162	-0.645008935
μ [Debye]			12.727412257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1042.17074724	Eh
Dispersion correction	-0.09708074	Eh
Final Single Point Energy	-1042.26782798	Eh
CPCM Dielectric	-0.03156446	Eh
Nuclear Repulsion	1871.40118616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License