pethoxamid_CONF574_gas

Title:	pethoxamid_CONF574_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367117
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_CONF574_gas
Cl	-0.200894	4.145429	-0.265781
O	-2.978304	-2.011640	0.600364
O	-1.452872	1.966751	1.534342
N	-0.243316	0.411439	0.428701
C	0.720041	0.059739	-0.553904
C	-1.075090	-0.666376	0.946597
C	0.612635	0.482425	-1.824526
C	1.803447	-0.816429	-0.051504
C	-2.285697	-0.922146	0.064392
C	-0.495805	1.685704	0.852585
C	-0.564061	1.251127	-2.343853
C	1.688637	0.270676	-2.848077
C	2.152146	-1.988259	-0.720599
C	2.461428	-0.512413	1.139728
C	0.551283	2.743849	0.531420
C	-4.142323	-2.336499	-0.112178
C	3.151888	-2.815401	-0.233482
C	3.464760	-1.334362	1.625874
C	3.815531	-2.488125	0.939120
C	-4.837545	-3.490494	0.573962
H	-1.398273	-0.420183	1.956893
H	-0.464777	-1.569605	1.003586
H	-2.916773	-0.022358	0.032569
H	-1.958916	-1.129053	-0.967108
H	-0.899162	0.808256	-3.284995
H	-1.413601	1.274913	-1.666608
H	-0.292918	2.284773	-2.567298
H	2.630437	-0.069717	-2.425514
H	1.375281	-0.453690	-3.604007
H	1.876809	1.205858	-3.380418
H	1.618625	-2.263679	-1.621359
H	2.185950	0.375819	1.695016
H	0.956426	3.093174	1.481155
H	1.369307	2.397907	-0.092443
H	-3.898043	-2.607545	-1.150624
H	-4.817195	-1.469568	-0.166743
H	3.403417	-3.724186	-0.764255
H	3.970981	-1.076652	2.546804
H	4.594005	-3.133929	1.322936
H	-5.127406	-3.225909	1.590492
H	-4.192198	-4.367323	0.620882
H	-5.739254	-3.764872	0.026686

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	1.779249
O2	C9	1.397844
O2	C16	1.402922
O3	C10	1.208204
N4	C6	1.456623
N4	C10	1.366448
N4	C5	1.420304
C5	C7	1.343384
C5	C8	1.481163
C6	C9	1.519629
C6	H21	1.088924
C6	H22	1.091582
C7	C12	1.500092
C7	C11	1.498405
C8	C13	1.393723
C8	C14	1.394417
C9	H23	1.099494
C9	H24	1.101630
C10	C15	1.522896
C11	H25	1.092783
C11	H27	1.091728
C11	H26	1.086713
C12	H29	1.092853
C12	H30	1.092411
C12	H28	1.086929
C13	C17	1.385977
C13	H31	1.082529
C14	C18	1.385140
C14	H32	1.083138
C15	H34	1.085377
C15	H33	1.090030
C16	C20	1.511895
C16	H35	1.100686
C16	H36	1.100000
C17	C19	1.386552
C17	H37	1.082071
C18	C19	1.387747
C18	H38	1.082029
C19	H39	1.081850
C20	H40	1.089660
C20	H41	1.089726
C20	H42	1.089896

Total SCF energy

	Value	Units
Total Energy	-1288.42593639	Eh
Nuclear Repulsion	1733.39435104	Eh
Electronic Energy	-3021.82028744	Eh
One Electron Energy	-5204.57833504	Eh
Two Electron Energy	2182.75804760	Eh
Potential Energy	-2572.45545119	Eh
Kinetic Energy	1284.02951480	Eh
Virial Ratio	2.00342393
Dispersion correction	-0.022039412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95770	8.99489	1.03719
y	-22.53614	21.38094	-1.15520
z	-8.24886	7.22348	-1.02538
μ [Debye]			4.72915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42593639	Eh
Final Single Point Energy	-1288.4479758
Nuclear Repulsion	1733.39435104	Eh
Dispersion correction	-0.022039412	Eh

Report data

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