Benzoximate_CONF61_gas

Title:	Benzoximate_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352298
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_CONF61_gas
Cl	4.070631	1.577169	-1.891743
O	2.336761	-0.763589	-1.422025
O	-0.525278	1.260315	1.701229
O	-1.168269	-1.036962	0.312818
O	2.012029	-2.053978	1.024347
O	-1.325887	0.235084	-1.528685
N	0.686215	-2.108221	0.773341
C	0.917429	0.264279	0.177543
C	1.991413	0.322626	-0.707495
C	0.540357	1.406104	0.895243
C	0.200147	-1.005942	0.391741
C	2.703819	1.514309	-0.839766
C	1.249484	2.589406	0.741797
C	2.335654	2.631410	-0.117977
C	-3.280647	-0.218389	-0.258186
C	-1.835977	-0.293152	-0.581189
C	-4.103030	0.498864	-1.123684
C	-3.829491	-0.828262	0.867524
C	1.821363	-0.805848	-2.746277
C	-1.002173	2.376871	2.410279
C	-5.458937	0.603628	-0.868481
C	-5.188276	-0.723646	1.116358
C	-6.003953	-0.009184	0.251180
C	2.507070	-3.350999	1.307454
C	2.049461	-3.881483	2.650664
H	0.983429	3.482302	1.288709
H	2.897646	3.548367	-0.228170
H	-3.673104	0.971690	-1.996227
H	-3.202080	-1.385973	1.548008
H	2.154182	-1.748192	-3.175646
H	2.204660	0.012847	-3.359652
H	0.731605	-0.772450	-2.750872
H	-0.265715	2.754312	3.125924
H	-1.879950	2.040501	2.956527
H	-1.298103	3.191298	1.742396
H	-6.092374	1.161743	-1.544839
H	-5.611565	-1.202256	1.989258
H	-7.064891	0.069288	0.449110
H	3.591107	-3.233774	1.286630
H	2.233054	-4.040993	0.503973
H	2.350717	-3.217938	3.461488
H	0.966477	-3.995343	2.682958
H	2.495727	-4.859621	2.834324

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	1.725915
O2	C9	1.345244
O2	C19	1.421641
O3	C20	1.406015
O3	C10	1.344041
O4	C16	1.341020
O4	C11	1.371041
O5	N7	1.350455
O5	C24	1.416855
O6	C16	1.198738
N7	C11	1.263685
C8	C9	1.392888
C8	C10	1.400372
C8	C11	1.474393
C9	C12	1.394678
C10	C13	1.388024
C12	C14	1.380014
C13	C14	1.385908
C13	H26	1.080352
C14	H27	1.081105
C15	C16	1.482225
C15	C18	1.392982
C15	C17	1.392786
C17	H28	1.081542
C17	C21	1.383686
C18	H29	1.080622
C18	C22	1.385337
C19	H32	1.090279
C19	H30	1.087722
C19	H31	1.092432
C20	H33	1.094066
C20	H35	1.094045
C20	H34	1.087209
C21	H36	1.081755
C21	C23	1.387884
C22	H37	1.081756
C22	C23	1.387198
C23	H38	1.082092
C24	C25	1.514936
C24	H39	1.090556
C24	H40	1.093964
C25	H41	1.090176
C25	H42	1.089432
C25	H43	1.090705

Total SCF energy

	Value	Units
Total Energy	-1587.85631373	Eh
Nuclear Repulsion	2421.86776531	Eh
Electronic Energy	-4009.72407904	Eh
One Electron Energy	-6989.43352306	Eh
Two Electron Energy	2979.70944402	Eh
Potential Energy	-3170.47446067	Eh
Kinetic Energy	1582.61814694	Eh
Virial Ratio	2.00330981
Dispersion correction	-0.021717279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.13127	11.92214	-1.20913
y	-8.70297	9.30654	0.60356
z	12.73693	-11.86391	0.87302
μ [Debye]			4.08941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1587.85631373	Eh
Final Single Point Energy	-1587.87803101
Nuclear Repulsion	2421.86776531	Eh
Dispersion correction	-0.021717279	Eh

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