Benzoximate_CONF100_octanol

Title:	Benzoximate_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352292
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_CONF100_octanol
Cl	2.403128	2.061052	2.624219
O	0.706356	-0.267389	1.913874
O	0.881398	0.281281	-2.735758
O	-1.310325	-1.089363	-0.020327
O	1.518823	-2.337677	-1.491625
O	-1.913786	0.628805	-1.315062
N	0.229997	-2.262531	-1.083678
C	0.814862	0.034052	-0.427447
C	1.169208	0.434615	0.856274
C	1.276815	0.740033	-1.545480
C	-0.060099	-1.141642	-0.582058
C	1.982846	1.551108	1.027649
C	2.087142	1.855249	-1.357759
C	2.429691	2.254613	-0.075278
C	-3.347651	-0.035138	0.465954
C	-2.144444	-0.098796	-0.387340
C	-3.607255	-0.977787	1.461048
C	-4.242520	1.013412	0.254601
C	1.586851	-1.289546	2.382997
C	1.282569	0.972411	-3.905157
C	-4.756039	-0.871236	2.228691
C	-5.383119	1.119750	1.031686
C	-5.642729	0.175859	2.017175
C	1.776742	-3.599835	-2.101800
C	3.231713	-3.618964	-2.496351
H	2.454566	2.432472	-2.194459
H	3.057352	3.125775	0.056713
H	-2.926579	-1.797965	1.642565
H	-4.044865	1.750380	-0.512566
H	2.488079	-0.870864	2.836390
H	1.877456	-1.968667	1.577656
H	1.041574	-1.851007	3.139066
H	2.369092	0.981003	-4.020732
H	0.909564	1.999269	-3.918203
H	0.847414	0.431880	-4.742462
H	-4.957852	-1.607197	2.995663
H	-6.070996	1.938604	0.867788
H	-6.537631	0.256475	2.620755
H	1.134589	-3.729022	-2.977923
H	1.553627	-4.406723	-1.397437
H	3.886294	-3.513989	-1.630315
H	3.461659	-4.571449	-2.973706
H	3.466782	-2.825729	-3.207113

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	1.727922
O2	C9	1.351133
O2	C19	1.428339
O3	C20	1.416366
O3	C10	1.335504
O4	C11	1.371619
O4	C16	1.345985
O5	C24	1.425440
O5	N7	1.353935
O6	C16	1.201364
N7	C11	1.261812
C8	C11	1.473675
C8	C10	1.400645
C8	C9	1.390666
C9	C12	1.392097
C10	C13	1.391250
C12	C14	1.382403
C13	C14	1.386214
C13	H26	1.080858
C14	H27	1.081806
C15	C17	1.395060
C15	C16	1.476438
C15	C18	1.394603
C17	H28	1.081185
C17	C21	1.385761
C18	C22	1.384245
C18	H29	1.082005
C19	H32	1.088212
C19	H30	1.092278
C19	H31	1.092809
C20	H33	1.092686
C20	H35	1.087480
C20	H34	1.092584
C21	H36	1.081949
C21	C23	1.388296
C22	C23	1.389070
C22	H37	1.081924
C23	H38	1.082431
C24	C25	1.507640
C24	H39	1.093911
C24	H40	1.094064
C25	H41	1.090649
C25	H43	1.090716
C25	H42	1.089941

Solvation input


CPCM Dielectric	-0.03089397Eh
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	-1587.87967978	Eh
Nuclear Repulsion	2408.35315863	Eh
Electronic Energy	-3996.23283841	Eh
One Electron Energy	-6964.16214868	Eh
Two Electron Energy	2967.92931027	Eh
Potential Energy	-3170.43986132	Eh
Kinetic Energy	1582.56018154	Eh
Virial Ratio	2.00336132
Dispersion correction	-0.021068754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.60164	-2.01021	0.59143
y	-14.65085	14.37436	-0.27650
z	-14.41812	13.96359	-0.45453
μ [Debye]			2.02203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87967978	Eh
Final Single Point Energy	-1587.90074853
CPCM Dielectric	-0.03089397	Eh
Nuclear Repulsion	2408.35315863	Eh
Dispersion correction	-0.021068754	Eh

Report data

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