pethoxamid_CONF111_gas

Title:	pethoxamid_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367165
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_CONF111_gas
Cl	0.968902	3.555859	0.976644
O	-2.230762	-1.963871	-0.116709
O	-1.711010	1.958077	1.551335
N	-0.518128	0.350441	0.506049
C	0.273260	-0.103721	-0.582409
C	-1.006007	-0.652525	1.444333
C	-0.139020	0.016017	-1.852708
C	1.548652	-0.736505	-0.175427
C	-2.355570	-1.233762	1.074447
C	-0.896122	1.644786	0.711940
C	-1.488359	0.544709	-2.231807
C	0.727123	-0.325638	-3.028628
C	1.878509	-2.021565	-0.600216
C	2.417296	-0.072519	0.689903
C	-0.198405	2.728845	-0.097459
C	-3.381035	-2.675926	-0.492518
C	3.064349	-2.617675	-0.198732
C	3.603709	-0.666495	1.088233
C	3.932529	-1.939498	0.643416
C	-4.511732	-1.806276	-1.018700
H	-1.076959	-0.206016	2.435402
H	-0.266230	-1.452898	1.496960
H	-2.684796	-1.885244	1.899317
H	-3.092540	-0.425703	0.993608
H	-1.930243	-0.095433	-2.998556
H	-2.189682	0.593089	-1.403441
H	-1.412528	1.542085	-2.675071
H	0.708158	0.491163	-3.754603
H	1.764343	-0.513715	-2.764372
H	0.344603	-1.207538	-3.548439
H	1.186633	-2.561885	-1.234058
H	2.168764	0.919991	1.045705
H	0.354785	2.375068	-0.960122
H	-0.935881	3.465036	-0.408528
H	-3.746232	-3.288363	0.345215
H	-3.062378	-3.369312	-1.273784
H	3.303599	-3.618155	-0.534696
H	4.273487	-0.133497	1.750129
H	4.857128	-2.403917	0.959977
H	-4.181448	-1.203896	-1.865386
H	-4.911114	-1.133030	-0.259704
H	-5.335393	-2.435754	-1.357795

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	1.788926
O2	C9	1.402672
O2	C16	1.404059
O3	C10	1.211106
N4	C6	1.457513
N4	C10	1.364038
N4	C5	1.420316
C5	C7	1.340885
C5	C8	1.480768
C6	H22	1.091163
C6	H21	1.089322
C6	C9	1.515247
C7	C12	1.499907
C7	C11	1.497981
C8	C13	1.393065
C8	C14	1.394351
C9	H23	1.101467
C9	H24	1.096640
C10	C15	1.522209
C11	H27	1.094071
C11	H26	1.086455
C11	H25	1.092221
C12	H28	1.092961
C12	H29	1.086752
C12	H30	1.092828
C13	C17	1.386634
C13	H31	1.082771
C14	H32	1.083254
C14	C18	1.385298
C15	H33	1.084142
C15	H34	1.087480
C16	H36	1.092109
C16	C20	1.520406
C16	H35	1.100111
C17	C19	1.386677
C17	H37	1.082161
C18	C19	1.387992
C18	H38	1.082033
C19	H39	1.082026
C20	H41	1.090340
C20	H40	1.090333
C20	H42	1.090709

Total SCF energy

	Value	Units
Total Energy	-1288.42500759	Eh
Nuclear Repulsion	1785.32830143	Eh
Electronic Energy	-3073.75330901	Eh
One Electron Energy	-5308.85021827	Eh
Two Electron Energy	2235.09690925	Eh
Potential Energy	-2572.44930489	Eh
Kinetic Energy	1284.02429731	Eh
Virial Ratio	2.00342728
Dispersion correction	-0.024110543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.57201	15.45423	-0.11778
y	-19.97415	18.68893	-1.28522
z	-14.19160	13.03651	-1.15509
μ [Debye]			4.40245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42500759	Eh
Final Single Point Energy	-1288.44911813
Nuclear Repulsion	1785.32830143	Eh
Dispersion correction	-0.024110543	Eh

Report data

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