Benzoximate_CONF46_water

Title:	Benzoximate_CONF46_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352271
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_CONF46_water
Cl	2.429828	1.957352	2.634281
O	0.808919	-0.370554	1.783002
O	0.854375	0.542560	-2.818235
O	-1.236549	-1.083906	-0.157152
O	1.554584	-2.141516	-1.850578
O	-1.917185	0.692995	-1.328456
N	0.287801	-2.137324	-1.367745
C	0.850288	0.113820	-0.534978
C	1.219371	0.427676	0.768669
C	1.268937	0.917368	-1.602825
C	-0.001753	-1.064915	-0.760958
C	2.000234	1.553638	1.010395
C	2.055337	2.036047	-1.346979
C	2.408099	2.350146	-0.043832
C	-3.267029	-0.093362	0.471037
C	-2.100540	-0.087371	-0.430649
C	-3.423737	-1.046709	1.477863
C	-4.230151	0.901509	0.302738
C	1.736067	-1.404030	2.125372
C	1.256933	1.305377	-3.944539
C	-4.535966	-1.001502	2.302674
C	-5.335414	0.944725	1.134825
C	-5.490357	-0.007229	2.134516
C	1.897042	-3.435002	-2.347844
C	2.131609	-4.441233	-1.245699
H	2.391589	2.682800	-2.144779
H	3.012545	3.227369	0.142758
H	-2.689973	-1.825981	1.627915
H	-4.115234	1.645943	-0.473390
H	1.953392	-2.045309	1.268726
H	1.269218	-1.999111	2.905178
H	2.672057	-0.992407	2.505201
H	0.889478	2.332108	-3.890146
H	0.817550	0.820345	-4.812251
H	2.342960	1.315611	-4.057469
H	-4.656101	-1.743383	3.080253
H	-6.076630	1.721199	1.003564
H	-6.355942	0.025991	2.782834
H	2.810661	-3.268523	-2.918373
H	1.127591	-3.780230	-3.042732
H	2.447788	-5.388182	-1.684118
H	2.917129	-4.110422	-0.565096
H	1.227568	-4.631338	-0.667036

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	1.727583
O2	C9	1.354442
O2	C19	1.429998
O3	C20	1.418627
O3	C10	1.337746
O4	C11	1.374650
O4	C16	1.346983
O5	C24	1.427465
O5	N7	1.355686
O6	C16	1.203598
N7	C11	1.265738
C8	C11	1.471889
C8	C10	1.400448
C8	C9	1.390764
C9	C12	1.391391
C10	C13	1.391160
C12	C14	1.382814
C13	C14	1.386107
C13	H26	1.080666
C14	H27	1.081523
C15	C17	1.395395
C15	C16	1.474371
C15	C18	1.394882
C17	H28	1.080828
C17	C21	1.385428
C18	H29	1.081556
C18	C22	1.384140
C19	H32	1.090771
C19	H30	1.091930
C19	H31	1.086355
C20	H35	1.091931
C20	H33	1.091860
C20	H34	1.086848
C21	C23	1.388423
C21	H36	1.081411
C22	C23	1.389103
C22	H37	1.081454
C23	H38	1.081969
C24	H40	1.092752
C24	C25	1.510710
C24	H39	1.089917
C25	H43	1.090083
C25	H41	1.090364
C25	H42	1.090733

Solvation input


CPCM Dielectric	-0.03817524Eh
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	-1587.87130416	Eh
Nuclear Repulsion	2414.96866956	Eh
Electronic Energy	-4002.83997372	Eh
One Electron Energy	-6977.79533520	Eh
Two Electron Energy	2974.95536148	Eh
Potential Energy	-3170.41927744	Eh
Kinetic Energy	1582.54797328	Eh
Virial Ratio	2.00336377
Dispersion correction	-0.021430176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.56492	0.12081	0.68573
y	-16.02906	15.72852	-0.30054
z	-11.51830	11.27477	-0.24353
μ [Debye]			2.00118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87130416	Eh
Final Single Point Energy	-1587.89273434
CPCM Dielectric	-0.03817524	Eh
Nuclear Repulsion	2414.96866956	Eh
Dispersion correction	-0.021430176	Eh

Report data

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