pethoxamid_CONF478_gas

Title:	pethoxamid_CONF478_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367127
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_CONF478_gas
Cl	-0.603996	2.820105	1.609837
O	-1.508511	-1.571307	1.100738
O	-2.565470	1.693497	-0.632904
N	-0.762664	0.366175	-0.934098
C	0.607804	0.245400	-1.290344
C	-1.614538	-0.800615	-1.148537
C	1.101618	0.903259	-2.352810
C	1.402304	-0.662046	-0.433650
C	-2.395410	-1.258048	0.069134
C	-1.362879	1.549682	-0.624361
C	0.250691	1.718834	-3.281198
C	2.563918	0.946343	-2.683298
C	1.380584	-0.520684	0.951795
C	2.162223	-1.688477	-0.990403
C	-0.469769	2.694709	-0.169627
C	-2.149040	-1.964546	2.284103
C	2.137277	-1.357562	1.753956
C	2.909280	-2.535814	-0.186908
C	2.902326	-2.368015	1.189168
C	-1.110935	-2.194284	3.359406
H	-0.966231	-1.610673	-1.481747
H	-2.322835	-0.599470	-1.957202
H	-3.114114	-0.491275	0.378347
H	-2.982569	-2.139280	-0.235683
H	0.563600	1.549604	-4.313689
H	-0.811472	1.492742	-3.218670
H	0.377934	2.790402	-3.099903
H	2.776371	0.391890	-3.600687
H	2.868718	1.978733	-2.872472
H	3.197935	0.548861	-1.895461
H	0.773044	0.251746	1.404138
H	2.158366	-1.829881	-2.064143
H	0.582685	2.578454	-0.404888
H	-0.842343	3.624360	-0.593170
H	-2.731746	-2.884349	2.122977
H	-2.864110	-1.195736	2.611782
H	2.121769	-1.227178	2.827885
H	3.489459	-3.331261	-0.635618
H	3.485408	-3.025951	1.820287
H	-0.567051	-1.276114	3.580908
H	-0.389446	-2.951644	3.053976
H	-1.591457	-2.530603	4.278176

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	1.788920
O2	C16	1.401880
O2	C9	1.396040
O3	C10	1.211190
N4	C10	1.362675
N4	C6	1.460504
N4	C5	1.421155
C5	C7	1.343676
C5	C8	1.479396
C6	H22	1.093656
C6	C9	1.517145
C6	H21	1.089736
C7	C11	1.500381
C7	C12	1.499800
C8	C13	1.392808
C8	C14	1.393202
C9	H24	1.101925
C9	H23	1.095486
C10	C15	1.521682
C11	H27	1.094220
C11	H25	1.092057
C11	H26	1.087758
C12	H30	1.086580
C12	H28	1.092775
C12	H29	1.092941
C13	C17	1.384345
C13	H31	1.081835
C14	C18	1.386246
C14	H32	1.083018
C15	H34	1.087406
C15	H33	1.084676
C16	H36	1.099894
C16	C20	1.512190
C16	H35	1.100702
C17	C19	1.387552
C17	H37	1.081926
C18	H38	1.081982
C18	C19	1.386286
C19	H39	1.082209
C20	H40	1.089912
C20	H42	1.090023
C20	H41	1.089692

Total SCF energy

	Value	Units
Total Energy	-1288.42362220	Eh
Nuclear Repulsion	1810.23524076	Eh
Electronic Energy	-3098.65886296	Eh
One Electron Energy	-5358.91020952	Eh
Two Electron Energy	2260.25134656	Eh
Potential Energy	-2572.45706003	Eh
Kinetic Energy	1284.03343784	Eh
Virial Ratio	2.00341906
Dispersion correction	-0.024636029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37798	-2.47427	0.90371
y	-13.67872	12.99717	-0.68154
z	-6.47999	5.68630	-0.79370
μ [Debye]			3.51389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4236222	Eh
Final Single Point Energy	-1288.44825822
Nuclear Repulsion	1810.23524076	Eh
Dispersion correction	-0.024636029	Eh

Report data

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