SP_constrD1_179-0

Title:	SP_constrD1_179-0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503543
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
SP_constrD1_179-0
N	-2.067746	-0.296493	-1.127129
O	-0.840624	0.289704	-0.855482
C	-2.971228	0.034355	-0.038267
C	-1.894230	-1.726102	-1.291337
H	-3.873185	-0.589852	-0.149259
C	-3.384542	1.503924	-0.104573
H	-1.258216	-1.910490	-2.171701
H	-1.408180	-2.200016	-0.410967
H	-2.870090	-2.210312	-1.463246
H	-3.872964	1.717934	-1.069452
H	-4.086252	1.752567	0.707586
H	-2.495647	2.145563	-0.010952
C	-1.104173	-0.094405	1.651917
C	-2.361948	-0.300494	1.334494
H	-3.002223	-0.695942	2.129314
O	0.035039	0.085830	1.918883
Li	0.773994	0.056399	-0.177917
O	2.016356	-1.414242	-0.161097
O	1.939539	1.615822	-0.134860
C	2.942465	-1.473013	0.908896
H	2.580856	-2.147996	1.705026
H	3.926671	-1.826671	0.552953
H	3.048920	-0.458677	1.317179
C	1.800589	-2.661634	-0.795401
H	1.361001	-3.391705	-0.091979
H	1.106130	-2.498472	-1.630211
H	2.750354	-3.066916	-1.187850
C	3.029314	1.695584	-1.034561
H	3.789221	2.407753	-0.666103
H	3.477388	0.695047	-1.108020
H	2.691981	2.016431	-2.037022
C	1.273578	2.851718	0.057222
H	0.840039	3.217756	-0.890481
H	0.465674	2.686848	0.782601
H	1.970791	3.610590	0.455235

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	1.449432
N1	C3	1.453052
N1	O2	1.386812
C3	C6	1.528024
C3	C14	1.538772
C3	H5	1.102488
C4	H8	1.111706
C4	H7	1.101614
C4	H9	1.102867
C6	H12	1.100273
C6	H10	1.102428
C6	H11	1.101736
C13	O16	1.183875
C13	C14	1.313479
C14	H15	1.094564
Li17	O19	1.947344
Li17	O18	1.925235
Li17	O2	1.766498
Li17	O16	2.223396
O18	C24	1.415939
O18	C20	1.416339
O19	C32	1.416982
O19	C28	1.415427
C20	H23	1.098592
C20	H22	1.104731
C20	H21	1.104620
C24	H25	1.105008
C24	H26	1.098091
C24	H27	1.104682
C28	H29	1.104719
C28	H30	1.098745
C28	H31	1.105289
C32	H35	1.104720
C32	H33	1.104573
C32	H34	1.098210

Solvation input


CPCM Dielectric	-0.02080255428726Eh
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	-718.64193250714982	Eh
Nuclear Repulsion	1050.17835830034824	Eh
Electronic Energy	-1768.79964083326854	Eh
One Electron Energy	-3066.06190688992547	Eh
Two Electron Energy	1297.26226605665693	Eh
Potential Energy	-1433.74066941247042	Eh
Kinetic Energy	715.09873690532061	Eh
Virial Ratio	2.00495483409349

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.182506560	-1.785393391	2.397113169
y	-0.968590321	0.241341217	-0.727249103
z	-4.603553053	5.273002295	0.669449242
μ [Debye]			6.590664638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.64193251	Eh
Dispersion correction	-0.06011258	Eh
Final Single Point Energy	-718.70204509	Eh
CPCM Dielectric	-0.02080255	Eh
Nuclear Repulsion	1050.1783583	Eh

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