Benzoximate_CONF49_octanol

Title:	Benzoximate_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352283
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_CONF49_octanol
Cl	4.116935	1.511705	-1.761693
O	2.364743	-0.788846	-1.227077
O	-0.519624	1.369915	1.791535
O	-1.204186	-0.939086	0.405577
O	1.916170	-2.014099	1.272009
O	-1.313622	0.367892	-1.413271
N	0.603310	-2.037927	0.945156
C	0.915138	0.315153	0.302699
C	2.007542	0.328373	-0.562799
C	0.549405	1.480466	0.992012
C	0.161211	-0.929909	0.523919
C	2.736953	1.504938	-0.720638
C	1.284585	2.646994	0.817052
C	2.378659	2.648878	-0.033182
C	-3.310754	-0.163805	-0.237345
C	-1.856250	-0.190015	-0.497753
C	-3.886861	-0.811697	0.855312
C	-4.119990	0.541922	-1.127135
C	1.828051	-0.925950	-2.541397
C	-0.962331	2.508243	2.509057
C	-5.258228	-0.756057	1.046054
C	-5.488826	0.596521	-0.929060
C	-6.060237	-0.053842	0.156932
C	2.397076	-3.340356	1.469027
C	2.566493	-4.103743	0.175974
H	1.031539	3.558669	1.339585
H	2.952349	3.557553	-0.156865
H	-3.280609	-1.362004	1.561240
H	-3.681817	1.049210	-1.976348
H	0.741428	-1.016527	-2.522102
H	2.249742	-1.838887	-2.954771
H	2.102714	-0.088807	-3.186052
H	-1.838381	2.191256	3.069695
H	-1.248714	3.323010	1.840261
H	-0.204688	2.864789	3.210511
H	-5.700954	-1.262080	1.893710
H	-6.110546	1.145829	-1.623509
H	-7.130996	-0.013452	0.309996
H	1.734696	-3.874708	2.156279
H	3.358144	-3.207540	1.966828
H	3.271635	-3.608478	-0.492263
H	2.957332	-5.098972	0.391823
H	1.618496	-4.228993	-0.348587

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	1.728639
O2	C19	1.426279
O2	C9	1.347975
O3	C20	1.416551
O3	C10	1.339508
O4	C11	1.370547
O4	C16	1.342498
O5	N7	1.353145
O5	C24	1.424445
O6	C16	1.201615
N7	C11	1.265147
C8	C9	1.393775
C8	C11	1.472251
C8	C10	1.402451
C9	C12	1.393291
C10	C13	1.389924
C12	C14	1.381872
C13	C14	1.385604
C13	H26	1.080844
C14	H27	1.081715
C15	C16	1.477864
C15	C17	1.394834
C15	C18	1.394503
C17	H28	1.081071
C17	C21	1.385686
C18	H29	1.081896
C18	C22	1.384170
C19	H32	1.091709
C19	H31	1.087270
C19	H30	1.090562
C20	H35	1.092330
C20	H34	1.092313
C20	H33	1.087317
C21	H36	1.081936
C21	C23	1.388115
C22	H37	1.081912
C22	C23	1.388834
C23	H38	1.082398
C24	H40	1.090458
C24	H39	1.093890
C24	C25	1.511108
C25	H42	1.090792
C25	H41	1.090437
C25	H43	1.090665

Solvation input


CPCM Dielectric	-0.02838238Eh
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	-1587.87662394	Eh
Nuclear Repulsion	2425.20234824	Eh
Electronic Energy	-4013.07897218	Eh
One Electron Energy	-6997.71608390	Eh
Two Electron Energy	2984.63711171	Eh
Potential Energy	-3170.44222110	Eh
Kinetic Energy	1582.56559716	Eh
Virial Ratio	2.00335596
Dispersion correction	-0.022358010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.13113	10.42270	-1.70844
y	-9.51580	10.45088	0.93508
z	6.80075	-5.79881	1.00195
μ [Debye]			5.56708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.87662394	Eh
Final Single Point Energy	-1587.89898195
CPCM Dielectric	-0.02838238	Eh
Nuclear Repulsion	2425.20234824	Eh
Dispersion correction	-0.022358010	Eh

Report data

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