Benzoximate_CONF127_octanol

Title:	Benzoximate_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352290
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_octanol
Cl	2.902285	3.162707	1.708289
O	1.291069	0.684909	1.980670
O	0.743949	-0.164275	-2.593326
O	-0.957007	-0.661594	0.610366
O	1.773999	-2.303886	-0.704923
O	-2.101193	-1.122168	-1.261226
N	0.532151	-2.126278	-0.189065
C	1.048578	0.275547	-0.333691
C	1.549450	1.050809	0.705721
C	1.284373	0.633356	-1.666849
C	0.243127	-0.913452	-0.008890
C	2.296157	2.188854	0.415518
C	2.032037	1.774415	-1.941845
C	2.528609	2.543537	-0.900645
C	-3.271689	-0.302109	0.641260
C	-2.087537	-0.734762	-0.126100
C	-3.161735	0.448934	1.811130
C	-4.530769	-0.646012	0.150797
C	2.287238	-0.148180	2.574425
C	0.907104	0.161239	-3.961510
C	-4.307447	0.853441	2.478142
C	-5.670297	-0.254027	0.832156
C	-5.559532	0.497951	1.994849
C	1.899012	-3.623894	-1.229948
C	1.155455	-3.796757	-2.534158
H	2.232259	2.086707	-2.957111
H	3.105735	3.430171	-1.127033
H	-2.192915	0.735478	2.198178
H	-4.621166	-1.228481	-0.756889
H	2.430265	-1.069760	2.005257
H	1.932854	-0.400184	3.571648
H	3.246952	0.366122	2.659533
H	1.956762	0.133913	-4.264006
H	0.488751	1.142608	-4.198337
H	0.360969	-0.593550	-4.521970
H	-4.221926	1.447781	3.378393
H	-6.645421	-0.533471	0.455475
H	-6.451198	0.808403	2.524214
H	1.564145	-4.350263	-0.484050
H	2.971422	-3.761264	-1.372314
H	1.285117	-4.817865	-2.895098
H	0.085230	-3.620940	-2.415815
H	1.534362	-3.121248	-3.302441

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	1.728305
O2	C9	1.351347
O2	C19	1.427913
O3	C20	1.415806
O3	C10	1.336650
O4	C16	1.351234
O4	C11	1.373766
O5	C24	1.426079
O5	N7	1.356407
O6	C16	1.199492
N7	C11	1.259740
C8	C10	1.400335
C8	C9	1.390065
C8	C11	1.472401
C9	C12	1.391738
C10	C13	1.391632
C12	C14	1.382794
C13	H26	1.080916
C13	C14	1.386445
C14	H27	1.081871
C15	C17	1.394543
C15	C16	1.475888
C15	C18	1.394312
C17	H28	1.081908
C17	C21	1.386069
C18	H29	1.082283
C18	C22	1.384351
C19	H30	1.092574
C19	H31	1.087910
C19	H32	1.092154
C20	H34	1.092791
C20	H35	1.087237
C20	H33	1.092718
C21	C23	1.388403
C21	H36	1.082130
C22	C23	1.389099
C22	H37	1.082056
C23	H38	1.082440
C24	H40	1.090505
C24	C25	1.511199
C24	H39	1.093669
C25	H43	1.090936
C25	H41	1.090757
C25	H42	1.091008

Solvation input


CPCM Dielectric	-0.03138124Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1587.87831706	Eh
Nuclear Repulsion	2402.33295639	Eh
Electronic Energy	-3990.21127345	Eh
One Electron Energy	-6951.95864011	Eh
Two Electron Energy	2961.74736666	Eh
Potential Energy	-3170.43941644	Eh
Kinetic Energy	1582.56109937	Eh
Virial Ratio	2.00335988
Dispersion correction	-0.021644667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11688	4.49151	0.37464
y	-17.34261	17.58434	0.24174
z	-13.18388	12.40697	-0.77691
μ [Debye]			2.27682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87831706	Eh
Final Single Point Energy	-1587.89996173
CPCM Dielectric	-0.03138124	Eh
Nuclear Repulsion	2402.33295639	Eh
Dispersion correction	-0.021644667	Eh

Report data

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