pethoxamid_CONF74_gas

Title:	pethoxamid_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367114
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_CONF74_gas
Cl	1.124159	3.520425	1.213504
O	-2.205262	-1.841151	-0.082129
O	-1.699679	2.106972	1.726586
N	-0.559673	0.488891	0.634501
C	0.172749	0.044237	-0.497940
C	-1.073901	-0.528616	1.541587
C	-0.273469	0.242939	-1.746710
C	1.414127	-0.689883	-0.165558
C	-2.397519	-1.121771	1.103371
C	-0.891726	1.789158	0.882554
C	-1.608255	0.848784	-2.057020
C	0.532541	-0.092431	-2.966102
C	2.359112	-0.131952	0.694342
C	1.629648	-1.975368	-0.656938
C	-0.136807	2.870652	0.122786
C	-3.386228	-2.350132	-0.639290
C	3.509949	-0.830565	1.021977
C	2.780749	-2.674804	-0.328377
C	3.725858	-2.102465	0.509859
C	-3.047740	-3.080713	-1.919814
H	-1.193572	-0.089531	2.530540
H	-0.327620	-1.321076	1.621784
H	-2.771474	-1.774890	1.907316
H	-3.139679	-0.321150	0.974515
H	-2.101635	0.266195	-2.838510
H	-2.283484	0.890484	-1.206115
H	-1.503995	1.862402	-2.455865
H	0.530515	0.752577	-3.659432
H	1.567087	-0.343281	-2.747139
H	0.087305	-0.933123	-3.504872
H	2.196997	0.858321	1.102074
H	0.873682	-2.433425	-1.282160
H	0.362298	2.538878	-0.780589
H	-0.821599	3.682944	-0.108173
H	-4.099311	-1.538214	-0.846727
H	-3.887426	-3.033411	0.062506
H	4.239678	-0.380733	1.682320
H	2.932481	-3.673485	-0.716580
H	4.622792	-2.648193	0.771603
H	-2.574787	-2.411009	-2.639012
H	-3.951492	-3.482157	-2.377556
H	-2.368099	-3.911589	-1.731532

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	1.789387
O2	C16	1.401489
O2	C9	1.399957
O3	C10	1.210861
N4	C6	1.456899
N4	C10	1.364728
N4	C5	1.420064
C5	C7	1.340902
C5	C8	1.480010
C6	H22	1.091494
C6	H21	1.088644
C6	C9	1.515200
C7	C12	1.499681
C7	C11	1.498330
C8	C14	1.392974
C8	C13	1.394171
C9	H23	1.101242
C9	H24	1.099272
C10	C15	1.522097
C11	H27	1.094244
C11	H26	1.087066
C11	H25	1.092502
C12	H29	1.086810
C12	H28	1.093046
C12	H30	1.093285
C13	H31	1.083128
C13	C17	1.385580
C14	C18	1.386433
C14	H32	1.082683
C15	H33	1.084097
C15	H34	1.087244
C16	H36	1.100267
C16	C20	1.512635
C16	H35	1.100331
C17	H37	1.082084
C17	C19	1.388024
C18	H38	1.082168
C18	C19	1.386882
C19	H39	1.082044
C20	H40	1.090612
C20	H42	1.089824
C20	H41	1.089703

Total SCF energy

	Value	Units
Total Energy	-1288.42694243	Eh
Nuclear Repulsion	1793.92896365	Eh
Electronic Energy	-3082.35590608	Eh
One Electron Energy	-5325.97184700	Eh
Two Electron Energy	2243.61594092	Eh
Potential Energy	-2572.45669153	Eh
Kinetic Energy	1284.02974910	Eh
Virial Ratio	2.00342453
Dispersion correction	-0.024581765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.04971	13.88147	-0.16824
y	-21.13746	19.94393	-1.19353
z	-16.87613	15.63440	-1.24173
μ [Debye]			4.39865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42694243	Eh
Final Single Point Energy	-1288.4515242
Nuclear Repulsion	1793.92896365	Eh
Dispersion correction	-0.024581765	Eh

Report data

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