Benzoximate_CONF33_gas

Title:	Benzoximate_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352304
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_CONF33_gas
Cl	1.680413	3.512405	-1.886554
O	0.196870	1.021374	-2.059968
O	1.952964	-0.991393	1.823329
O	-1.125257	-1.003063	-0.251470
O	1.927285	-2.474176	-0.742155
O	-1.067892	-0.212917	1.843266
N	0.589369	-2.368228	-0.542164
C	1.089381	-0.002528	-0.091707
C	1.007067	1.057861	-0.989032
C	1.938275	0.076130	1.019937
C	0.233499	-1.188635	-0.272689
C	1.764376	2.208223	-0.763647
C	2.676566	1.232267	1.237301
C	2.578644	2.290566	0.346903
C	-3.117255	-0.139932	0.640559
C	-1.679832	-0.434159	0.839475
C	-3.788228	-0.429276	-0.544899
C	-3.806028	0.452313	1.696336
C	0.428813	0.027997	-3.047704
C	2.615991	-0.903714	3.057974
C	-5.135448	-0.130367	-0.666832
C	-5.150534	0.752160	1.568461
C	-5.817204	0.460625	0.386677
C	2.302591	-3.839688	-0.779087
C	2.271081	-4.493488	0.586219
H	3.328356	1.332074	2.093152
H	3.160596	3.186201	0.514661
H	-3.266038	-0.886864	-1.372789
H	-3.280685	0.677000	2.614465
H	-0.373359	-0.711425	-3.045511
H	1.379647	-0.487231	-2.898399
H	0.447269	0.522467	-4.019143
H	3.696631	-0.776597	2.939702
H	2.432865	-1.844400	3.571472
H	2.227309	-0.087478	3.673391
H	-5.654044	-0.357783	-1.588487
H	-5.679719	1.214244	2.390919
H	-6.868739	0.695538	0.286172
H	3.316855	-3.832539	-1.180787
H	1.665270	-4.382530	-1.484117
H	1.260593	-4.507930	0.993138
H	2.619803	-5.524330	0.514191
H	2.915855	-3.965611	1.288456

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	1.723038
O2	C19	1.419936
O2	C9	1.343374
O3	C20	1.404151
O3	C10	1.336136
O4	C11	1.371534
O4	C16	1.349580
O5	C24	1.416630
O5	N7	1.356923
O6	C16	1.196250
N7	C11	1.261230
C8	C10	1.400914
C8	C9	1.391543
C8	C11	1.473818
C9	C12	1.395582
C10	C13	1.388875
C12	C14	1.379541
C13	H26	1.080404
C13	C14	1.386504
C14	H27	1.081191
C15	C16	1.480649
C15	C17	1.392564
C15	C18	1.392777
C17	C21	1.385358
C17	H28	1.080496
C18	H29	1.081402
C18	C22	1.383458
C19	H32	1.090199
C19	H30	1.090976
C19	H31	1.091713
C20	H35	1.093642
C20	H33	1.094500
C20	H34	1.087247
C21	C23	1.387063
C21	H36	1.081715
C22	C23	1.387824
C22	H37	1.081663
C23	H38	1.082133
C24	C25	1.514103
C24	H39	1.090938
C24	H40	1.094497
C25	H41	1.089439
C25	H43	1.089736
C25	H42	1.090610

Total SCF energy

	Value	Units
Total Energy	-1587.85596566	Eh
Nuclear Repulsion	2424.55787032	Eh
Electronic Energy	-4012.41383598	Eh
One Electron Energy	-6994.79869155	Eh
Two Electron Energy	2982.38485557	Eh
Potential Energy	-3170.48061844	Eh
Kinetic Energy	1582.62465279	Eh
Virial Ratio	2.00330547
Dispersion correction	-0.022216595	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.49260	-1.34404	0.14856
y	-22.30308	21.62378	-0.67931
z	7.87101	-7.53935	0.33167
μ [Debye]			1.95823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85596566	Eh
Final Single Point Energy	-1587.87818225
Nuclear Repulsion	2424.55787032	Eh
Dispersion correction	-0.022216595	Eh

Report data

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