pethoxamid_CONF143_gas

Title:	pethoxamid_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367159
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_CONF143_gas
Cl	-0.713111	4.079289	-0.141307
O	-1.759600	-2.156543	-0.008724
O	-1.420839	2.001242	1.975356
N	-0.341789	0.382241	0.817913
C	0.404319	-0.035095	-0.317114
C	-0.930030	-0.661491	1.647121
C	0.019273	0.270169	-1.564662
C	1.597856	-0.847432	0.008510
C	-2.154544	-1.317727	1.042550
C	-0.605010	1.684853	1.141323
C	-1.260717	0.979672	-1.883316
C	0.855550	-0.031103	-2.772691
C	2.534494	-0.390171	0.933659
C	1.783489	-2.103953	-0.563039
C	0.276935	2.748611	0.500740
C	-2.812348	-2.833854	-0.646284
C	3.650650	-1.149535	1.245561
C	2.900337	-2.864559	-0.253876
C	3.839649	-2.387664	0.648034
C	-3.545366	-1.990135	-1.675381
H	-1.205991	-0.221565	2.603020
H	-0.170760	-1.423087	1.839466
H	-2.657618	-1.899344	1.830716
H	-2.863192	-0.543072	0.720475
H	-1.976302	0.985177	-1.064551
H	-1.082215	2.017748	-2.173202
H	-1.740073	0.499144	-2.739009
H	0.388903	-0.809139	-3.382320
H	0.923407	0.856427	-3.406699
H	1.866608	-0.351571	-2.534967
H	2.391810	0.570918	1.413079
H	1.031468	-2.489189	-1.238919
H	0.901157	3.163379	1.293565
H	0.920651	2.387254	-0.294279
H	-3.526055	-3.226462	0.092323
H	-2.365150	-3.700089	-1.139193
H	4.374111	-0.775503	1.958053
H	3.029413	-3.838601	-0.707418
H	4.709738	-2.982363	0.892983
H	-4.321343	-2.582767	-2.161547
H	-2.860842	-1.636953	-2.446411
H	-4.030974	-1.120251	-1.231954

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	1.778516
O2	C16	1.404817
O2	C9	1.401703
O3	C10	1.208838
N4	C6	1.457048
N4	C10	1.367727
N4	C5	1.420962
C5	C7	1.340829
C5	C8	1.480018
C6	H22	1.092482
C6	H21	1.087857
C6	C9	1.515119
C7	C12	1.499819
C7	C11	1.497768
C8	C13	1.393657
C8	C14	1.392829
C9	H23	1.101166
C9	H24	1.098182
C10	C15	1.523074
C11	H26	1.092474
C11	H25	1.087414
C11	H27	1.092200
C12	H29	1.092831
C12	H30	1.086946
C12	H28	1.093045
C13	H31	1.083464
C13	C17	1.385540
C14	C18	1.386165
C14	H32	1.082015
C15	H34	1.084898
C15	H33	1.090989
C16	H35	1.099572
C16	C20	1.519282
C16	H36	1.092387
C17	H37	1.082100
C17	C19	1.387704
C18	H38	1.082182
C18	C19	1.386787
C19	H39	1.081999
C20	H41	1.089861
C20	H42	1.090477
C20	H40	1.090738

Total SCF energy

	Value	Units
Total Energy	-1288.42296002	Eh
Nuclear Repulsion	1790.40027815	Eh
Electronic Energy	-3078.82323817	Eh
One Electron Energy	-5318.93660898	Eh
Two Electron Energy	2240.11337082	Eh
Potential Energy	-2572.46078487	Eh
Kinetic Energy	1284.03782486	Eh
Virial Ratio	2.00341511
Dispersion correction	-0.024727743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15427	6.69567	0.54140
y	-21.46912	20.01820	-1.45092
z	-10.64511	9.90997	-0.73514
μ [Debye]			4.35733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42296002	Eh
Final Single Point Energy	-1288.44768776
Nuclear Repulsion	1790.40027815	Eh
Dispersion correction	-0.024727743	Eh

Report data

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