pethoxamid_CONF527_gas

Title:	pethoxamid_CONF527_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367122
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_CONF527_gas
Cl	0.463150	3.208435	1.697736
O	-2.718137	-2.069220	0.653066
O	-2.103874	2.085209	0.270385
N	-0.606850	0.648741	-0.618538
C	0.652724	0.361449	-1.211334
C	-1.591621	-0.429924	-0.596446
C	1.006425	0.897772	-2.389096
C	1.479242	-0.604712	-0.450526
C	-1.742361	-1.072372	0.774321
C	-0.981343	1.862757	-0.122657
C	0.099746	1.790192	-3.181894
C	2.362484	0.707586	-3.000241
C	1.775531	-0.369417	0.892039
C	1.930475	-1.783865	-1.038076
C	0.079177	2.950005	-0.028742
C	-2.997933	-2.724359	1.860771
C	2.527367	-1.278675	1.617165
C	2.674727	-2.699797	-0.309465
C	2.977645	-2.448091	1.019550
C	-4.079681	-3.754390	1.626387
H	-1.277943	-1.181712	-1.321161
H	-2.557345	-0.041070	-0.922420
H	-0.781662	-1.493446	1.100948
H	-2.037015	-0.314201	1.511193
H	0.417317	2.834998	-3.113234
H	0.151268	1.528264	-4.240791
H	-0.942696	1.735480	-2.876460
H	2.766810	1.672730	-3.315089
H	3.080187	0.247003	-2.326459
H	2.300661	0.092819	-3.901499
H	1.420667	0.533820	1.373485
H	1.680779	-1.991902	-2.071130
H	1.011885	2.729398	-0.536190
H	-0.337051	3.878317	-0.414160
H	-3.325489	-2.003669	2.624145
H	-2.094363	-3.210371	2.257426
H	2.758965	-1.075403	2.654371
H	3.008971	-3.615580	-0.778992
H	3.556911	-3.162001	1.589990
H	-3.762882	-4.501705	0.899654
H	-4.992944	-3.287305	1.259479
H	-4.315507	-4.268948	2.557820

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	1.787442
O2	C9	1.400196
O2	C16	1.402157
O3	C10	1.209976
N4	C6	1.460746
N4	C10	1.363810
N4	C5	1.421433
C5	C7	1.341592
C5	C8	1.481698
C6	C9	1.521336
C6	H22	1.090912
C6	H21	1.090317
C7	C12	1.499522
C7	C11	1.499003
C8	C13	1.394859
C8	C14	1.392562
C9	H24	1.097554
C9	H23	1.098604
C10	C15	1.521720
C11	H26	1.092027
C11	H27	1.087644
C11	H25	1.094160
C12	H30	1.092715
C12	H29	1.086838
C12	H28	1.092754
C13	C17	1.384852
C13	H31	1.083308
C14	C18	1.386981
C14	H32	1.082972
C15	H34	1.087914
C15	H33	1.084488
C16	C20	1.511978
C16	H36	1.099992
C16	H35	1.099739
C17	C19	1.388318
C17	H37	1.082014
C18	H38	1.082050
C18	C19	1.386144
C19	H39	1.081951
C20	H42	1.089932
C20	H41	1.089421
C20	H40	1.089487

Total SCF energy

	Value	Units
Total Energy	-1288.42580177	Eh
Nuclear Repulsion	1752.38984425	Eh
Electronic Energy	-3040.81564602	Eh
One Electron Energy	-5242.71404217	Eh
Two Electron Energy	2201.89839615	Eh
Potential Energy	-2572.45128976	Eh
Kinetic Energy	1284.02548799	Eh
Virial Ratio	2.00342697
Dispersion correction	-0.022466475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.74243	6.01138	1.26895
y	-18.59210	17.84989	-0.74220
z	-10.00795	9.04694	-0.96101
μ [Debye]			4.46420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42580177	Eh
Final Single Point Energy	-1288.44826824
Nuclear Repulsion	1752.38984425	Eh
Dispersion correction	-0.022466475	Eh

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