Benzoximate_CONF55_octanol

Title:	Benzoximate_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352280
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_CONF55_octanol
Cl	2.375850	2.851547	1.986335
O	0.624933	0.505789	1.563011
O	1.241525	0.141823	-3.069804
O	-1.232949	-0.486802	-0.413560
O	1.529355	-2.253838	-1.508249
O	-1.353191	-2.026657	1.224473
N	0.248492	-2.007262	-1.149621
C	0.985219	0.315366	-0.766623
C	1.234784	0.954323	0.444483
C	1.583429	0.778808	-1.946172
C	0.044383	-0.815861	-0.789435
C	2.097143	2.044870	0.484094
C	2.456192	1.861569	-1.888607
C	2.701270	2.489650	-0.677910
C	-3.123615	-0.464167	0.963657
C	-1.824974	-1.092160	0.639188
C	-3.483332	0.796003	0.487253
C	-3.996177	-1.165230	1.795375
C	1.380801	-0.443133	2.316582
C	1.884786	0.488611	-4.282529
C	-4.704455	1.345571	0.844903
C	-5.221890	-0.618285	2.134451
C	-5.576275	0.638890	1.662133
C	1.714096	-3.652561	-1.718052
C	1.668043	-4.444502	-0.432033
H	2.938847	2.243669	-2.777198
H	3.371024	3.338818	-0.649004
H	-2.815705	1.361495	-0.148428
H	-3.723765	-2.143565	2.169281
H	0.760412	-0.745143	3.157099
H	2.304132	-0.006048	2.701006
H	1.628370	-1.323629	1.720047
H	2.965648	0.339901	-4.224491
H	1.676836	1.520349	-4.576580
H	1.480445	-0.176933	-5.041642
H	-4.975511	2.328517	0.482664
H	-5.900090	-1.171721	2.770636
H	-6.531866	1.069111	1.933200
H	2.696824	-3.726908	-2.184556
H	0.975016	-4.020750	-2.435239
H	1.854875	-5.497593	-0.645583
H	2.429799	-4.105884	0.271958
H	0.694024	-4.372528	0.053189

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	1.727754
O2	C9	1.350632
O2	C19	1.428166
O3	C20	1.415891
O3	C10	1.336113
O4	C11	1.371546
O4	C16	1.351011
O5	C24	1.426384
O5	N7	1.352784
O6	C16	1.199342
N7	C11	1.261281
C8	C9	1.391879
C8	C11	1.471519
C8	C10	1.401417
C9	C12	1.390872
C10	C13	1.391905
C12	C14	1.383131
C13	C14	1.385762
C13	H26	1.080995
C14	H27	1.081893
C15	C17	1.394412
C15	C16	1.478555
C15	C18	1.394492
C17	C21	1.386030
C17	H28	1.081479
C18	C22	1.384375
C18	H29	1.082198
C19	H31	1.091497
C19	H32	1.091979
C19	H30	1.087456
C20	H33	1.092587
C20	H34	1.092791
C20	H35	1.087517
C21	C23	1.388284
C21	H36	1.082068
C22	C23	1.388943
C22	H37	1.082117
C23	H38	1.082461
C24	C25	1.511005
C24	H39	1.090370
C24	H40	1.093691
C25	H42	1.091118
C25	H41	1.090647
C25	H43	1.090566

Solvation input


CPCM Dielectric	-0.02947268Eh
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	-1587.87829559	Eh
Nuclear Repulsion	2408.46629863	Eh
Electronic Energy	-3996.34459423	Eh
One Electron Energy	-6964.30043775	Eh
Two Electron Energy	2967.95584353	Eh
Potential Energy	-3170.43842505	Eh
Kinetic Energy	1582.56012946	Eh
Virial Ratio	2.00336048
Dispersion correction	-0.021610016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61026	1.20785	0.59759
y	-17.19905	17.84513	0.64608
z	-9.79050	8.28950	-1.50099
μ [Debye]			4.42267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87829559	Eh
Final Single Point Energy	-1587.89990561
CPCM Dielectric	-0.02947268	Eh
Nuclear Repulsion	2408.46629863	Eh
Dispersion correction	-0.021610016	Eh

Report data

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