Benzoximate_CONF33_water

Title:	Benzoximate_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352273
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_CONF33_water
Cl	1.520419	3.431086	-1.933068
O	-0.010738	0.892055	-1.966548
O	1.914295	-0.988587	1.875064
O	-1.209543	-1.078530	-0.203411
O	1.870375	-2.519968	-0.635413
O	-1.168888	-0.289160	1.885251
N	0.528187	-2.423289	-0.455119
C	0.996772	-0.043433	-0.040025
C	0.881300	0.998718	-0.953322
C	1.900705	0.045399	1.026685
C	0.154810	-1.238747	-0.208119
C	1.677913	2.130385	-0.807617
C	2.695371	1.179112	1.154671
C	2.574474	2.214602	0.241056
C	-3.204025	-0.186265	0.652773
C	-1.781094	-0.501808	0.871240
C	-3.848986	-0.450316	-0.555510
C	-3.909694	0.403756	1.701303
C	0.529711	0.360726	-3.178626
C	2.876460	-1.006129	2.916732
C	-5.188308	-0.129004	-0.705791
C	-5.246438	0.725311	1.543071
C	-5.887187	0.458910	0.339980
C	2.285053	-3.884131	-0.583871
C	2.301199	-4.435681	0.822562
H	3.402490	1.283261	1.965263
H	3.192116	3.094947	0.355327
H	-3.320367	-0.903397	-1.382301
H	-3.416841	0.612814	2.641070
H	-0.309164	0.187537	-3.847613
H	1.046632	-0.584754	-3.003656
H	1.220968	1.061260	-3.649429
H	3.894915	-0.980855	2.523882
H	2.728069	-1.939392	3.453489
H	2.735958	-0.175651	3.611545
H	-5.686271	-0.336050	-1.643252
H	-5.789236	1.183482	2.358543
H	-6.932296	0.710644	0.216875
H	3.289481	-3.876644	-1.006954
H	1.650242	-4.487333	-1.238049
H	1.306018	-4.445521	1.267846
H	2.662927	-5.464018	0.801623
H	2.966600	-3.863043	1.469760

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	1.727214
O2	C9	1.354155
O2	C19	1.429520
O3	C10	1.337557
O3	C20	1.418147
O4	C11	1.373736
O4	C16	1.346905
O5	C24	1.426729
O5	N7	1.357690
O6	C16	1.203426
N7	C11	1.266317
C8	C9	1.390512
C8	C11	1.471710
C8	C10	1.401020
C9	C12	1.391579
C10	C13	1.390388
C12	C14	1.382255
C13	H26	1.080705
C13	C14	1.386199
C14	H27	1.081456
C15	C16	1.473780
C15	C17	1.394864
C15	C18	1.394815
C17	H28	1.080881
C17	C21	1.385500
C18	H29	1.081560
C18	C22	1.383951
C19	H31	1.091675
C19	H30	1.086853
C19	H32	1.090981
C20	H34	1.086788
C20	H35	1.091879
C20	H33	1.091888
C21	H36	1.081512
C21	C23	1.388421
C22	C23	1.388869
C22	H37	1.081455
C23	H38	1.082025
C24	C25	1.510802
C24	H39	1.089922
C24	H40	1.093063
C25	H41	1.090303
C25	H43	1.090659
C25	H42	1.090304

Solvation input


CPCM Dielectric	-0.03770379Eh
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	-1587.87118554	Eh
Nuclear Repulsion	2419.67516792	Eh
Electronic Energy	-4007.54635346	Eh
One Electron Energy	-6987.21934132	Eh
Two Electron Energy	2979.67298786	Eh
Potential Energy	-3170.42938646	Eh
Kinetic Energy	1582.55820091	Eh
Virial Ratio	2.00335721
Dispersion correction	-0.021983354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.80295	-3.07216	0.73078
y	-20.90749	20.44464	-0.46284
z	7.36096	-7.22929	0.13167
μ [Debye]			2.22404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87118554	Eh
Final Single Point Energy	-1587.8931689
CPCM Dielectric	-0.03770379	Eh
Nuclear Repulsion	2419.67516792	Eh
Dispersion correction	-0.021983354	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License