SP_constrD2

Title:	SP_constrD2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484787
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
N	1.004487	1.707461	-1.454702
O	1.984852	1.318176	-0.553674
C	-0.164045	2.077033	-0.678601
C	0.733828	0.621561	-2.379022
H	-1.013376	2.164113	-1.374511
C	0.042383	3.417644	0.022277
H	1.650577	0.403713	-2.949340
H	0.418005	-0.310175	-1.863920
H	-0.054630	0.917824	-3.090448
H	0.238457	4.208638	-0.719743
H	-0.848045	3.696654	0.607811
H	0.904033	3.353210	0.703379
C	0.428203	0.413253	1.070866
C	-0.525461	0.969522	0.335517
O	1.278214	-0.082556	1.726289
Li	2.650848	-0.248813	0.021906
O	2.298235	-2.062573	-0.553325
O	4.515171	-0.212863	0.438084
C	1.157882	-2.833557	-0.218785
H	0.324745	-2.633811	-0.916856
H	1.397874	-3.911283	-0.244200
H	0.856066	-2.559669	0.800544
C	2.875220	-2.415046	-1.798194
H	2.138607	-2.325571	-2.616104
H	3.712433	-1.728640	-1.990631
H	3.258155	-3.450834	-1.770097
C	5.356292	-1.312979	0.723960
H	5.870362	-1.173331	1.691977
H	4.726758	-2.211970	0.775371
H	6.114593	-1.444611	-0.069325
C	5.191158	1.030149	0.347427
H	5.965097	0.996351	-0.440712
H	4.437196	1.786941	0.088870
H	5.668134	1.286511	1.310429
C	-1.930063	0.544128	0.560698
C	-3.007762	1.377716	0.213410
C	-2.229851	-0.710063	1.128808
C	-4.328929	0.980810	0.424785
H	-2.825085	2.363515	-0.219937
C	-3.543168	-1.113249	1.354324
H	-1.419670	-1.398261	1.389262
C	-4.589780	-0.262208	0.997029
H	-3.755496	-2.090055	1.795491
H	-5.154660	1.641780	0.150543
Cl	-6.237909	-0.762408	1.265625

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	1.387267
N1	C3	1.450649
N1	C4	1.451483
O2	Li16	1.797303
C3	C6	1.526788
C3	H5	1.101470
C3	C14	1.544551
C4	H9	1.102527
C4	H8	1.110498
C4	H7	1.101430
C6	H10	1.102139
C6	H11	1.101616
C6	H12	1.100224
C13	C14	1.326517
C13	O15	1.182339
C14	C35	1.484781
Li16	O18	1.910549
Li16	O15	2.194695
Li16	O17	1.935188
O17	C23	1.416633
O17	C19	1.416594
O18	C31	1.417835
O18	C27	1.414024
C19	H22	1.097788
C19	H21	1.104416
C19	H20	1.105133
C23	H25	1.099596
C23	H26	1.104665
C23	H24	1.104347
C27	H28	1.104910
C27	H30	1.105282
C27	H29	1.098700
C31	H34	1.104808
C31	H33	1.099111
C31	H32	1.105119
C35	C37	1.409119
C35	C36	1.406027
C36	C38	1.395599
C36	H39	1.092227
C37	C40	1.392199
C37	H41	1.094462
C38	H44	1.092667
C38	C42	1.393054
C40	H43	1.092640
C40	C42	1.395467
C42	Cl45	1.743179

Solvation input


CPCM Dielectric	-0.02526868150871Eh
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	-1409.48025532254746	Eh
Nuclear Repulsion	1927.58640158653770	Eh
Electronic Energy	-3337.03825040145375	Eh
One Electron Energy	-5760.55871686374576	Eh
Two Electron Energy	2423.52046646229201	Eh
Potential Energy	-2813.50729199638818	Eh
Kinetic Energy	1404.02703667384071	Eh
Virial Ratio	2.00388398407315

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	39.722536005	-37.432604214	2.289931791
y	-1.604086408	-0.903763912	-2.507850320
z	-13.576821113	13.168907091	-0.407914022
μ [Debye]			8.694099093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1409.48025532	Eh
Dispersion correction	-0.09728494	Eh
Final Single Point Energy	-1409.57754027	Eh
CPCM Dielectric	-0.02526868	Eh
Nuclear Repulsion	1927.58640159	Eh

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