Benzoximate_CONF56_octanol

Title:	Benzoximate_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352279
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_CONF56_octanol
Cl	2.415889	2.852126	1.966583
O	0.652941	0.512209	1.564794
O	1.215596	0.143191	-3.074917
O	-1.237268	-0.468554	-0.395551
O	1.511439	-2.248596	-1.502572
O	-1.352683	-2.006630	1.244366
N	0.233336	-1.998130	-1.136342
C	0.981251	0.322780	-0.769699
C	1.247986	0.960582	0.438199
C	1.568901	0.782300	-1.956122
C	0.035474	-0.804451	-0.779855
C	2.114491	2.048210	0.467417
C	2.444343	1.863391	-1.909368
C	2.705344	2.491351	-0.701890
C	-3.135283	-0.460532	0.972973
C	-1.829569	-1.077155	0.655301
C	-3.514861	0.786101	0.476685
C	-3.996857	-1.161356	1.816165
C	1.415923	-0.445117	2.300689
C	1.836701	0.496938	-4.296970
C	-4.745013	1.321490	0.824784
C	-5.230581	-0.628066	2.147481
C	-5.605376	0.614850	1.653896
C	1.690465	-3.646773	-1.719345
C	1.652439	-4.444567	-0.436620
H	2.918693	2.243176	-2.803367
H	3.378422	3.338109	-0.681286
H	-2.857335	1.351123	-0.169617
H	-3.708804	-2.128704	2.206092
H	2.354879	-0.018598	2.660436
H	1.637815	-1.329683	1.699011
H	0.813048	-0.738535	3.157108
H	2.919134	0.353596	-4.258359
H	1.618733	1.528655	-4.583487
H	1.422975	-0.167992	-5.051576
H	-5.032769	2.292909	0.444970
H	-5.899481	-1.181231	2.793458
H	-6.568122	1.033757	1.917207
H	2.669199	-3.721949	-2.194254
H	0.944568	-4.009593	-2.432168
H	1.839986	-5.496507	-0.656258
H	2.417650	-4.108188	0.264767
H	0.680930	-4.376562	0.054339

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	1.727605
O2	C9	1.350679
O2	C19	1.428340
O3	C20	1.415741
O3	C10	1.336034
O4	C11	1.371273
O4	C16	1.351113
O5	C24	1.426163
O5	N7	1.352925
O6	C16	1.199309
N7	C11	1.261389
C8	C11	1.471478
C8	C10	1.401460
C8	C9	1.391746
C9	C12	1.390906
C10	C13	1.391884
C12	C14	1.383026
C13	C14	1.385806
C13	H26	1.080962
C14	H27	1.081877
C15	C17	1.394444
C15	C16	1.478522
C15	C18	1.394431
C17	C21	1.386033
C17	H28	1.081340
C18	C22	1.384284
C18	H29	1.082026
C19	H30	1.092234
C19	H31	1.092570
C19	H32	1.087661
C20	H33	1.092565
C20	H34	1.092722
C20	H35	1.087535
C21	C23	1.388161
C21	H36	1.081997
C22	C23	1.388862
C22	H37	1.081991
C23	H38	1.082449
C24	C25	1.511061
C24	H39	1.090463
C24	H40	1.093671
C25	H42	1.091166
C25	H41	1.090868
C25	H43	1.090640

Solvation input


CPCM Dielectric	-0.02948195Eh
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	-1587.87839923	Eh
Nuclear Repulsion	2407.01071171	Eh
Electronic Energy	-3994.88911095	Eh
One Electron Energy	-6961.39561984	Eh
Two Electron Energy	2966.50650889	Eh
Potential Energy	-3170.43819789	Eh
Kinetic Energy	1582.55979865	Eh
Virial Ratio	2.00336076
Dispersion correction	-0.021558046	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85837	1.41853	0.56015
y	-17.28418	17.91079	0.62661
z	-9.91133	8.37004	-1.54129
μ [Debye]			4.46228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87839923	Eh
Final Single Point Energy	-1587.89995728
CPCM Dielectric	-0.02948195	Eh
Nuclear Repulsion	2407.01071171	Eh
Dispersion correction	-0.021558046	Eh

Report data

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