pethoxamid_CONF203_water

Title:	pethoxamid_CONF203_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367020
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_CONF203_water
Cl	-0.069752	3.875261	1.450301
O	-1.388681	-2.094653	0.607173
O	-2.166181	2.151023	0.355263
N	-0.804004	0.664308	-0.650666
C	0.465604	0.327741	-1.213981
C	-1.916515	-0.265855	-0.849063
C	0.842653	0.850024	-2.390995
C	1.256212	-0.643672	-0.423783
C	-2.324218	-1.066894	0.372072
C	-1.058233	1.853027	-0.067046
C	-0.034783	1.751539	-3.202075
C	2.190191	0.614943	-3.000686
C	1.768576	-1.797609	-1.015011
C	1.453319	-0.455563	0.945836
C	0.095809	2.839651	0.008251
C	-1.398204	-2.604483	1.925059
C	2.478026	-2.726609	-0.266438
C	2.168287	-1.378225	1.693318
C	2.684122	-2.518512	1.089864
C	-2.650677	-3.383912	2.276635
H	-1.640009	-0.941717	-1.658586
H	-2.784791	0.294252	-1.199221
H	-2.414014	-0.411585	1.246512
H	-3.322571	-1.478766	0.179278
H	-1.073459	1.771709	-2.879215
H	0.346900	2.775541	-3.183482
H	-0.014966	1.438098	-4.248067
H	2.113174	-0.050589	-3.863370
H	2.591848	1.559440	-3.373941
H	2.915127	0.189542	-2.310971
H	1.593492	-1.982659	-2.067389
H	1.042547	0.415266	1.442664
H	1.073312	2.370175	0.051909
H	0.070653	3.487057	-0.868911
H	-1.253328	-1.789095	2.646116
H	-0.525706	-3.256657	1.999934
H	2.860854	-3.619434	-0.743537
H	2.317185	-1.210076	2.752077
H	3.234903	-3.243076	1.675371
H	-3.542008	-2.755226	2.288570
H	-2.543034	-3.814734	3.272855
H	-2.818755	-4.203324	1.576336

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	1.783089
O2	C9	1.409536
O2	C16	1.413096
O3	C10	1.222577
N4	C10	1.348443
N4	C6	1.463641
N4	C5	1.429163
C5	C7	1.341755
C5	C8	1.480918
C6	H21	1.090217
C6	H22	1.090978
C6	C9	1.516264
C7	C12	1.497613
C7	C11	1.496821
C8	C14	1.396457
C8	C13	1.394144
C9	H24	1.097049
C9	H23	1.096421
C10	C15	1.520168
C11	H25	1.087885
C11	H27	1.092125
C11	H26	1.092981
C12	H28	1.092286
C12	H30	1.087293
C12	H29	1.092118
C13	C17	1.388064
C13	H31	1.082773
C14	C18	1.386079
C14	H32	1.083474
C15	H34	1.090496
C15	H33	1.085277
C16	H36	1.091875
C16	H35	1.098076
C16	C20	1.516510
C17	H37	1.082274
C17	C19	1.387564
C18	C19	1.389423
C18	H38	1.082319
C19	H39	1.082207
C20	H41	1.090710
C20	H40	1.090807
C20	H42	1.090919

Solvation input


CPCM Dielectric	-0.03838290Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.43985806	Eh
Nuclear Repulsion	1785.34265058	Eh
Electronic Energy	-3073.78250865	Eh
One Electron Energy	-5309.64373182	Eh
Two Electron Energy	2235.86122317	Eh
Potential Energy	-2572.41296197	Eh
Kinetic Energy	1283.97310391	Eh
Virial Ratio	2.00347885
Dispersion correction	-0.024161544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.62072	2.92788	1.30716
y	-20.69864	19.37639	-1.32224
z	-8.81178	7.17052	-1.64126
μ [Debye]			6.30382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.43985806	Eh
Final Single Point Energy	-1288.46401961
CPCM Dielectric	-0.0383829	Eh
Nuclear Repulsion	1785.34265058	Eh
Dispersion correction	-0.024161544	Eh

Report data

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