Benzoximate_CONF101_water

Title:	Benzoximate_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352276
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H18ClNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Benzoximate_CONF101_water
Cl	2.447073	2.037637	2.669163
O	0.784496	-0.318674	1.969451
O	0.939411	0.228913	-2.686595
O	-1.242446	-1.129869	0.049353
O	1.566910	-2.385654	-1.470013
O	-1.853182	0.468611	-1.385307
N	0.282084	-2.313309	-1.045922
C	0.879395	-0.016312	-0.375110
C	1.231163	0.393590	0.906709
C	1.330358	0.694472	-1.495086
C	0.006572	-1.192544	-0.524887
C	2.027596	1.521390	1.074920
C	2.123095	1.822716	-1.311240
C	2.460875	2.230442	-0.030373
C	-3.292797	-0.044888	0.438085
C	-2.087492	-0.180351	-0.399294
C	-3.533540	-0.861586	1.543196
C	-4.208742	0.951201	0.099441
C	1.691106	-1.331432	2.418901
C	1.333511	0.927220	-3.857126
C	-4.682635	-0.679971	2.295908
C	-5.350784	1.131762	0.859392
C	-5.589621	0.315504	1.957749
C	1.812747	-3.622074	-2.140284
C	3.265750	-3.632135	-2.542114
H	2.479906	2.403194	-2.150000
H	3.074086	3.111933	0.098628
H	-2.837169	-1.639694	1.823310
H	-4.026900	1.590095	-0.754212
H	1.957334	-2.012294	1.608501
H	1.176089	-1.889026	3.196873
H	2.601850	-0.898751	2.836015
H	0.897696	0.387294	-4.693401
H	2.418831	0.940987	-3.973250
H	0.955983	1.951373	-3.862458
H	-4.868989	-1.316851	3.149995
H	-6.054330	1.909821	0.595828
H	-6.482720	0.456292	2.552074
H	1.167020	-3.704159	-3.018491
H	1.587419	-4.457965	-1.472934
H	3.489437	-4.571257	-3.046217
H	3.499349	-2.820542	-3.231253
H	3.923671	-3.554024	-1.676590

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.727450
O2	C9	1.355084
O2	C19	1.431651
O3	C20	1.418834
O3	C10	1.337639
O4	C11	1.376127
O4	C16	1.347951
O5	C24	1.427737
O5	N7	1.354941
O6	C16	1.203443
N7	C11	1.266293
C8	C11	1.472337
C8	C10	1.401045
C8	C9	1.390978
C9	C12	1.390875
C10	C13	1.391102
C12	C14	1.382808
C13	C14	1.385986
C13	H26	1.080642
C14	H27	1.081525
C15	C17	1.395071
C15	C16	1.473877
C15	C18	1.394929
C17	H28	1.081133
C17	C21	1.385633
C18	C22	1.383614
C18	H29	1.081654
C19	H32	1.091170
C19	H30	1.091420
C19	H31	1.086920
C20	H34	1.091601
C20	H33	1.086651
C20	H35	1.091533
C21	H36	1.081577
C21	C23	1.388505
C22	C23	1.389139
C22	H37	1.081582
C23	H38	1.081975
C24	H39	1.093137
C24	H40	1.093089
C24	C25	1.507576
C25	H41	1.089085
C25	H42	1.090029
C25	H43	1.089997

Solvation input


CPCM Dielectric	-0.03805120Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1587.87159842	Eh
Nuclear Repulsion	2408.12792753	Eh
Electronic Energy	-3995.99952595	Eh
One Electron Energy	-6964.12465638	Eh
Two Electron Energy	2968.12513042	Eh
Potential Energy	-3170.41222108	Eh
Kinetic Energy	1582.54062266	Eh
Virial Ratio	2.00336862
Dispersion correction	-0.021065178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.58695	-1.96223	0.62472
y	-14.16832	14.04533	-0.12298
z	-14.85119	14.41921	-0.43198
μ [Debye]			1.95569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87159842	Eh
Final Single Point Energy	-1587.8926636
CPCM Dielectric	-0.0380512	Eh
Nuclear Repulsion	2408.12792753	Eh
Dispersion correction	-0.021065178	Eh

Report data

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