pethoxamid_CONF344_gas

Title:	pethoxamid_CONF344_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367144
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_CONF344_gas
Cl	0.274186	3.961595	-0.260613
O	-1.893018	-1.759550	0.969323
O	-2.223098	2.088609	0.652190
N	-0.909215	0.586097	-0.429077
C	0.379009	0.229194	-0.925900
C	-2.042650	-0.226786	-0.841861
C	0.844605	0.814080	-2.043474
C	1.101392	-0.801271	-0.142653
C	-1.941779	-1.678979	-0.421931
C	-1.125921	1.709272	0.314189
C	0.015588	1.734522	-2.886307
C	2.241280	0.632975	-2.560263
C	1.058724	-0.798907	1.252154
C	1.800483	-1.833351	-0.771560
C	0.106304	2.496618	0.746054
C	-1.598138	-3.050087	1.436919
C	1.748495	-1.748365	1.987873
C	2.477918	-2.794068	-0.038028
C	2.464640	-2.748905	1.347813
C	-1.620329	-3.046297	2.948279
H	-2.133217	-0.193764	-1.932739
H	-2.943209	0.219924	-0.425378
H	-2.821364	-2.205405	-0.824673
H	-1.062828	-2.153891	-0.880589
H	0.466524	2.726071	-2.933675
H	-0.015302	1.354754	-3.911042
H	-1.006764	1.855564	-2.539805
H	2.638619	1.602688	-2.866729
H	2.923852	0.208681	-1.828354
H	2.260706	-0.001529	-3.449928
H	0.474276	-0.057110	1.778526
H	1.791761	-1.900705	-1.851482
H	-0.054883	2.827601	1.769902
H	1.044719	1.953846	0.684046
H	-0.610798	-3.371742	1.074784
H	-2.330439	-3.777946	1.055521
H	1.715221	-1.713991	3.069091
H	3.008084	-3.585225	-0.551752
H	2.996275	-3.493931	1.924747
H	-2.598808	-2.754194	3.328762
H	-0.878740	-2.355981	3.349190
H	-1.392364	-4.042181	3.328194

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	1.785419
O2	C9	1.394438
O2	C16	1.403954
O3	C10	1.209107
N4	C10	1.364158
N4	C6	1.454594
N4	C5	1.426090
C5	C7	1.344560
C5	C8	1.482286
C6	C9	1.515051
C6	H21	1.095129
C6	H22	1.088124
C7	C12	1.500190
C7	C11	1.498282
C8	C13	1.395461
C8	C14	1.396224
C9	H23	1.101361
C9	H24	1.099301
C10	C15	1.524729
C11	H27	1.086240
C11	H26	1.093279
C11	H25	1.090301
C12	H30	1.092921
C12	H28	1.091853
C12	H29	1.087024
C13	H31	1.081161
C13	C17	1.385113
C14	C18	1.385628
C14	H32	1.082056
C15	H34	1.085850
C15	H33	1.088024
C16	C20	1.511528
C16	H35	1.099747
C16	H36	1.100685
C17	C19	1.386947
C17	H37	1.082276
C18	H38	1.082090
C18	C19	1.386640
C19	H39	1.081921
C20	H42	1.089995
C20	H40	1.089731
C20	H41	1.089596

Total SCF energy

	Value	Units
Total Energy	-1288.42330021	Eh
Nuclear Repulsion	1816.52439071	Eh
Electronic Energy	-3104.94769093	Eh
One Electron Energy	-5371.08816291	Eh
Two Electron Energy	2266.14047198	Eh
Potential Energy	-2572.46166311	Eh
Kinetic Energy	1284.03836290	Eh
Virial Ratio	2.00341496
Dispersion correction	-0.025619292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.71150	0.44071	1.15221
y	-23.09775	21.44583	-1.65192
z	-2.15456	1.47212	-0.68244
μ [Debye]			5.40523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.42330021	Eh
Final Single Point Energy	-1288.4489195
Nuclear Repulsion	1816.52439071	Eh
Dispersion correction	-0.025619292	Eh

Report data

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