Benzoximate_CONF127_water

Title:	Benzoximate_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352275
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_CONF127_water
Cl	2.712734	3.199537	1.696931
O	1.176539	0.680537	1.972309
O	0.749990	-0.245216	-2.605040
O	-0.968983	-0.768901	0.634176
O	1.790382	-2.323007	-0.727286
O	-2.100769	-0.965743	-1.287194
N	0.543630	-2.188930	-0.206588
C	0.995349	0.230020	-0.343238
C	1.448160	1.037273	0.694511
C	1.249202	0.577760	-1.676033
C	0.225927	-0.980018	-0.015016
C	2.166999	2.191868	0.404761
C	1.971855	1.734817	-1.950974
C	2.421834	2.533275	-0.911099
C	-3.257107	-0.261322	0.671604
C	-2.088999	-0.693140	-0.116257
C	-3.119505	0.399374	1.891734
C	-4.527022	-0.503756	0.149703
C	2.193139	-0.112378	2.591337
C	0.974206	0.047532	-3.974774
C	-4.249065	0.816882	2.577513
C	-5.651191	-0.101225	0.849955
C	-5.512940	0.562741	2.062066
C	1.965249	-3.626572	-1.282474
C	1.251539	-3.793269	-2.603616
H	2.187342	2.037475	-2.965800
H	2.979283	3.431980	-1.137968
H	-2.141620	0.608323	2.303780
H	-4.638560	-1.017976	-0.795423
H	2.383540	-1.027257	2.026370
H	1.827507	-0.375738	3.580867
H	3.127985	0.441726	2.693784
H	2.038487	0.050510	-4.218414
H	0.535572	1.006426	-4.258660
H	0.485767	-0.742576	-4.538707
H	-4.141982	1.342032	3.516784
H	-6.635185	-0.303285	0.449310
H	-6.392023	0.884576	2.604667
H	1.644305	-4.381495	-0.560321
H	3.043218	-3.723048	-1.410639
H	1.467817	-4.782272	-3.008649
H	0.169568	-3.709791	-2.495697
H	1.586379	-3.055336	-3.333836

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	1.727115
O2	C9	1.354181
O2	C19	1.430170
O3	C20	1.418501
O3	C10	1.337743
O4	C16	1.350306
O4	C11	1.376165
O5	C24	1.427618
O5	N7	1.357753
O6	C16	1.202308
N7	C11	1.264557
C8	C10	1.400609
C8	C9	1.390546
C8	C11	1.471031
C9	C12	1.390602
C10	C13	1.391618
C12	C14	1.383108
C13	H26	1.080698
C13	C14	1.386130
C14	H27	1.081614
C15	C17	1.394335
C15	C16	1.473658
C15	C18	1.394216
C17	H28	1.081527
C17	C21	1.385825
C18	H29	1.081724
C18	C22	1.384247
C19	H30	1.091991
C19	H31	1.087297
C19	H32	1.091542
C20	H34	1.092002
C20	H35	1.086676
C20	H33	1.091817
C21	C23	1.388400
C21	H36	1.081425
C22	C23	1.388948
C22	H37	1.081475
C23	H38	1.082026
C24	H40	1.089840
C24	C25	1.510823
C24	H39	1.092895
C25	H43	1.090818
C25	H41	1.090392
C25	H42	1.090539

Solvation input


CPCM Dielectric	-0.03866147Eh
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	-1587.87013649	Eh
Nuclear Repulsion	2407.55245857	Eh
Electronic Energy	-3995.42259507	Eh
One Electron Energy	-6962.76312297	Eh
Two Electron Energy	2967.34052791	Eh
Potential Energy	-3170.41808463	Eh
Kinetic Energy	1582.54794814	Eh
Virial Ratio	2.00336305
Dispersion correction	-0.021857631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.99951	3.50536	0.50585
y	-17.37293	17.63851	0.26559
z	-13.21380	12.47791	-0.73590
μ [Debye]			2.36805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87013649	Eh
Final Single Point Energy	-1587.89199412
CPCM Dielectric	-0.03866147	Eh
Nuclear Repulsion	2407.55245857	Eh
Dispersion correction	-0.021857631	Eh

Report data

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