SP_constrD1_179-5

Title:	SP_constrD1_179-5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/503544
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_179-5
N	-2.079002	-0.296998	-1.120065
O	-0.851079	0.287306	-0.848525
C	-2.980770	0.036913	-0.030481
C	-1.907705	-1.727188	-1.282250
H	-3.881982	-0.589327	-0.136385
C	-3.397130	1.505447	-0.101983
H	-1.272974	-1.913907	-2.163043
H	-1.421409	-2.200472	-0.401699
H	-2.884462	-2.210137	-1.452406
H	-3.889913	1.714169	-1.065808
H	-4.096052	1.756495	0.711856
H	-2.509095	2.149174	-0.014714
C	-1.103084	-0.093754	1.647519
C	-2.365381	-0.289692	1.340978
H	-3.003538	-0.671067	2.144372
O	0.037403	0.080130	1.914232
Li	0.769097	0.052318	-0.185403
O	2.008931	-1.419893	-0.175386
O	1.935935	1.610468	-0.146305
C	2.939782	-1.480826	0.890389
H	2.580751	-2.155809	1.687672
H	3.921780	-1.835812	0.529700
H	3.049671	-0.466916	1.298801
C	1.789055	-2.666410	-0.810020
H	1.351837	-3.396740	-0.105398
H	1.091081	-2.501722	-1.641593
H	2.736654	-3.072252	-1.207094
C	3.020989	1.690305	-1.051731
H	3.783785	2.400859	-0.686155
H	3.467340	0.689290	-1.129207
H	2.678718	2.013241	-2.051842
C	1.272628	2.846906	0.051454
H	0.833813	3.214701	-0.893142
H	0.468972	2.681978	0.781521
H	1.973157	3.604398	0.446236

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	1.449514
N1	C3	1.453229
N1	O2	1.386701
C3	C6	1.528090
C3	C14	1.538270
C3	H5	1.102531
C4	H8	1.111689
C4	H7	1.101610
C4	H9	1.102836
C6	H12	1.100276
C6	H10	1.102433
C6	H11	1.101749
C13	O16	1.184095
C13	C14	1.313679
C14	H15	1.094593
Li17	O19	1.947016
Li17	O18	1.924758
Li17	O2	1.766330
Li17	O16	2.223649
O18	C24	1.415949
O18	C20	1.416359
O19	C32	1.416991
O19	C28	1.415455
C20	H23	1.098585
C20	H22	1.104731
C20	H21	1.104611
C24	H25	1.105004
C24	H26	1.098091
C24	H27	1.104681
C28	H29	1.104713
C28	H30	1.098755
C28	H31	1.105287
C32	H35	1.104712
C32	H33	1.104578
C32	H34	1.098209

Solvation input


CPCM Dielectric	-0.02076155976679Eh
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	-718.64215426283829	Eh
Nuclear Repulsion	1050.14872588515345	Eh
Electronic Energy	-1768.77025885512376	Eh
One Electron Energy	-3066.00537323866320	Eh
Two Electron Energy	1297.23511438353944	Eh
Potential Energy	-1433.74069356721566	Eh
Kinetic Energy	715.09853930437725	Eh
Virial Ratio	2.00495542189459

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.150416870	-1.747300580	2.403116290
y	-0.965189982	0.240748823	-0.724441158
z	-4.629464063	5.265565095	0.636101032
μ [Debye]			6.581444641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-718.64215426	Eh
Dispersion correction	-0.06010638	Eh
Final Single Point Energy	-718.70226064	Eh
CPCM Dielectric	-0.02076156	Eh
Nuclear Repulsion	1050.14872589	Eh

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