Benzoximate_CONF45_water

Title:	Benzoximate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352272
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_CONF45_water
Cl	1.784905	2.768415	-2.693715
O	0.286843	0.341859	-2.048946
O	1.733692	-0.075073	2.413961
O	-1.123741	-0.997093	0.147497
O	1.979357	-2.373750	0.634196
O	-1.361691	0.382363	1.888526
N	0.630643	-2.275398	0.565394
C	1.040393	0.127500	0.203810
C	1.028315	0.795675	-1.018343
C	1.802561	0.619930	1.272289
C	0.231991	-1.091455	0.359278
C	1.783294	1.955634	-1.170570
C	2.548913	1.781436	1.103824
C	2.529321	2.442778	-0.113930
C	-3.256922	-0.105450	0.527620
C	-1.844373	-0.187590	0.944637
C	-3.796055	-0.960465	-0.434020
C	-4.066903	0.852443	1.136843
C	0.731513	-0.852890	-2.702297
C	2.479336	0.373565	3.534390
C	-5.134738	-0.856496	-0.775306
C	-5.400417	0.959984	0.780822
C	-5.936059	0.103846	-0.172764
C	2.376247	-3.740387	0.754035
C	2.188000	-4.519415	-0.525842
H	3.143833	2.191479	1.907320
H	3.116085	3.343039	-0.236393
H	-3.187864	-1.714975	-0.913009
H	-3.656211	1.520166	1.882053
H	0.881995	-0.631782	-3.758845
H	-0.029255	-1.627811	-2.610053
H	1.669085	-1.223083	-2.285756
H	2.273022	-0.329010	4.337421
H	2.172030	1.372178	3.851562
H	3.552235	0.373424	3.331593
H	-5.552478	-1.527067	-1.513799
H	-6.023244	1.710321	1.248561
H	-6.979824	0.184981	-0.446062
H	1.843712	-4.208848	1.585488
H	3.431259	-3.687615	1.021831
H	2.732662	-4.063006	-1.353098
H	2.570865	-5.531483	-0.391479
H	1.137102	-4.599025	-0.804639

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	1.726437
O2	C9	1.348285
O2	C19	1.432489
O3	C10	1.338352
O3	C20	1.418669
O4	C16	1.345376
O4	C11	1.375414
O5	C24	1.428139
O5	N7	1.354044
O6	C16	1.203642
N7	C11	1.266147
C8	C10	1.401797
C8	C9	1.392933
C8	C11	1.470896
C9	C12	1.392362
C10	C13	1.390869
C12	C14	1.382155
C13	C14	1.385887
C13	H26	1.080588
C14	H27	1.081554
C15	C16	1.475108
C15	C18	1.394554
C15	C17	1.395158
C17	C21	1.385409
C17	H28	1.081024
C18	C22	1.384404
C18	H29	1.081601
C19	H31	1.089853
C19	H30	1.089875
C19	H32	1.090684
C20	H34	1.091908
C20	H35	1.091897
C20	H33	1.086755
C21	H36	1.081455
C21	C23	1.388319
C22	H37	1.081526
C22	C23	1.388960
C23	H38	1.081998
C24	H40	1.089748
C24	H39	1.092869
C24	C25	1.510102
C25	H41	1.090559
C25	H42	1.090376
C25	H43	1.090162

Solvation input


CPCM Dielectric	-0.03791512Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1587.86878292	Eh
Nuclear Repulsion	2411.02113863	Eh
Electronic Energy	-3998.88992154	Eh
One Electron Energy	-6969.81127141	Eh
Two Electron Energy	2970.92134987	Eh
Potential Energy	-3170.41273133	Eh
Kinetic Energy	1582.54394842	Eh
Virial Ratio	2.00336473
Dispersion correction	-0.021600920	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.77938	-1.25421	0.52517
y	-20.06668	19.30167	-0.76501
z	7.77101	-7.58267	0.18835
μ [Debye]			2.40668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.86878292	Eh
Final Single Point Energy	-1587.89038384
CPCM Dielectric	-0.03791512	Eh
Nuclear Repulsion	2411.02113863	Eh
Dispersion correction	-0.021600920	Eh

Report data

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