pethoxamid_CONF484_gas

Title:	pethoxamid_CONF484_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367126
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF484_gas
Cl	1.587206	3.028369	0.532725
O	-2.995790	-2.079898	0.616145
O	-1.946919	2.069634	1.362296
N	-0.537600	0.616038	0.364724
C	0.467521	0.326165	-0.593812
C	-1.260344	-0.514960	0.934096
C	0.364728	0.734170	-1.870393
C	1.564363	-0.532520	-0.086548
C	-2.402376	-0.956705	0.033820
C	-0.952626	1.871562	0.698005
C	-0.871512	1.345613	-2.458415
C	1.500339	0.645226	-2.845518
C	2.157908	-0.301785	1.154289
C	1.960947	-1.657471	-0.809081
C	-0.164886	3.085089	0.218795
C	-4.069809	-2.591130	-0.126611
C	3.147448	-1.145158	1.632364
C	2.950228	-2.502482	-0.332157
C	3.551938	-2.245343	0.889837
C	-4.640626	-3.794932	0.588414
H	-1.642590	-0.243505	1.916383
H	-0.558597	-1.339481	1.066025
H	-3.125690	-0.135579	-0.078272
H	-2.014359	-1.189807	-0.970714
H	-1.737406	1.325686	-1.799968
H	-0.704264	2.380445	-2.772032
H	-1.141078	0.802330	-3.368073
H	1.639200	1.616372	-3.327851
H	2.444561	0.369707	-2.384240
H	1.288004	-0.067695	-3.646432
H	1.847946	0.545729	1.749458
H	1.471100	-1.885662	-1.747114
H	-0.303742	3.256619	-0.846261
H	-0.565316	3.940224	0.756941
H	-3.740143	-2.875301	-1.137774
H	-4.850150	-1.826413	-0.255736
H	3.603373	-0.942890	2.592714
H	3.238846	-3.370989	-0.909583
H	4.321698	-2.904837	1.268313
H	-5.475788	-4.206347	0.021204
H	-5.005776	-3.526959	1.579593
H	-3.891300	-4.578290	0.701280

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	C15	1.780897
O2	C9	1.397428
O2	C16	1.402341
O3	C10	1.212078
N4	C5	1.418833
N4	C10	1.363695
N4	C6	1.457978
C5	C7	1.344133
C5	C8	1.482471
C6	C9	1.519827
C6	H21	1.088434
C6	H22	1.090729
C7	C12	1.499464
C7	C11	1.499307
C8	C14	1.394578
C8	C13	1.394708
C9	H23	1.099998
C9	H24	1.101809
C10	C15	1.524081
C11	H27	1.093298
C11	H26	1.094169
C11	H25	1.087990
C12	H30	1.093072
C12	H28	1.093184
C12	H29	1.086390
C13	C17	1.385288
C13	H31	1.081010
C14	C18	1.385705
C14	H32	1.082556
C15	H33	1.087680
C15	H34	1.086831
C16	C20	1.512029
C16	H35	1.100856
C16	H36	1.100181
C17	C19	1.387575
C17	H37	1.082152
C18	C19	1.386162
C18	H38	1.082139
C19	H39	1.081992
C20	H41	1.089761
C20	H42	1.089898
C20	H40	1.090177

Total SCF energy

	Value	Units
Total Energy	-1288.42511847	Eh
Nuclear Repulsion	1763.76826658	Eh
Electronic Energy	-3052.19338505	Eh
One Electron Energy	-5265.49467448	Eh
Two Electron Energy	2213.30128943	Eh
Potential Energy	-2572.45234039	Eh
Kinetic Energy	1284.02722192	Eh
Virial Ratio	2.00342508
Dispersion correction	-0.022542420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81523	16.06623	0.25100
y	-18.12688	17.57011	-0.55678
z	-12.09880	10.72749	-1.37131
μ [Debye]			3.81565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42511847	Eh
Final Single Point Energy	-1288.44766089
Nuclear Repulsion	1763.76826658	Eh
Dispersion correction	-0.022542420	Eh

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