Benzoximate_CONF48_gas

Title:	Benzoximate_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352302
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_CONF48_gas
Cl	4.209288	1.728682	1.124285
O	2.418615	-0.619165	1.087509
O	-0.676480	1.076532	-2.010605
O	-1.254197	-0.975299	-0.211406
O	1.786355	-2.196809	-1.165176
O	-1.145543	0.473861	1.499268
N	0.507660	-2.170233	-0.730625
C	0.864013	0.249882	-0.481281
C	2.017009	0.386278	0.288453
C	0.447651	1.298796	-1.309576
C	0.096503	-1.008814	-0.449501
C	2.753422	1.568467	0.211430
C	1.183392	2.475171	-1.364459
C	2.337978	2.597699	-0.608562
C	-3.266578	-0.130779	0.617761
C	-1.786711	-0.151889	0.702548
C	-3.972041	-0.834656	-0.355757
C	-3.959158	0.626959	1.559038
C	2.044727	-0.507784	2.454730
C	-1.186692	2.105873	-2.820870
C	-5.356167	-0.779320	-0.380686
C	-5.341693	0.678385	1.530252
C	-6.042094	-0.025298	0.560330
C	2.266585	-3.528787	-1.185113
C	2.553195	-4.073455	0.198480
H	0.885660	3.298672	-1.997173
H	2.919169	3.507862	-0.660329
H	-3.446799	-1.427716	-1.090740
H	-3.407539	1.172591	2.312449
H	2.440176	-1.390378	2.952678
H	0.961352	-0.482448	2.570700
H	2.473077	0.380597	2.923982
H	-2.101467	1.721316	-3.265103
H	-0.494936	2.378538	-3.623402
H	-1.429117	3.002095	-2.242259
H	-5.901171	-1.329431	-1.136094
H	-5.874168	1.266266	2.265837
H	-7.123408	0.012214	0.539360
H	3.182372	-3.477585	-1.775482
H	1.557974	-4.171481	-1.717008
H	3.268909	-3.443652	0.725522
H	1.642829	-4.134631	0.794410
H	2.971811	-5.077829	0.123183

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	1.725839
O2	C19	1.421792
O2	C9	1.345620
O3	C10	1.343322
O3	C20	1.405841
O4	C16	1.340480
O4	C11	1.371934
O5	N7	1.350778
O5	C24	1.416045
O6	C16	1.198925
N7	C11	1.263715
C8	C9	1.393016
C8	C11	1.474584
C8	C10	1.399875
C9	C12	1.394922
C10	C13	1.388591
C12	C14	1.379963
C13	C14	1.385447
C13	H26	1.080336
C14	H27	1.081138
C15	C16	1.482444
C15	C17	1.393147
C15	C18	1.392780
C17	H28	1.080648
C17	C21	1.385456
C18	H29	1.081492
C18	C22	1.383791
C19	H32	1.092201
C19	H31	1.089859
C19	H30	1.087798
C20	H34	1.094043
C20	H35	1.093972
C20	H33	1.087217
C21	H36	1.081801
C21	C23	1.387284
C22	H37	1.081767
C22	C23	1.387977
C23	H38	1.082168
C24	C25	1.514311
C24	H39	1.090790
C24	H40	1.094576
C25	H41	1.089345
C25	H42	1.089790
C25	H43	1.090723

Total SCF energy

	Value	Units
Total Energy	-1587.85711932	Eh
Nuclear Repulsion	2426.42928568	Eh
Electronic Energy	-4014.28640500	Eh
One Electron Energy	-6998.53852210	Eh
Two Electron Energy	2984.25211711	Eh
Potential Energy	-3170.47194195	Eh
Kinetic Energy	1582.61482263	Eh
Virial Ratio	2.00331243
Dispersion correction	-0.022266893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.40925	11.15826	-1.25099
y	-9.97412	10.48623	0.51210
z	-3.87543	3.22423	-0.65120
μ [Debye]			3.81379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85711932	Eh
Final Single Point Energy	-1587.87938621
Nuclear Repulsion	2426.42928568	Eh
Dispersion correction	-0.022266893	Eh

Report data

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