pethoxamid_CONF113_octanol

Title:	pethoxamid_CONF113_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367106
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_CONF113_octanol
Cl	0.625405	4.051146	1.227008
O	-2.341102	-1.808856	-0.101997
O	-1.424147	2.053773	1.919351
N	-0.513282	0.421225	0.653936
C	0.202447	0.007647	-0.505601
C	-1.057261	-0.620038	1.518310
C	-0.263931	0.253843	-1.739865
C	1.465707	-0.703341	-0.202476
C	-2.431661	-1.107098	1.111496
C	-0.714018	1.717588	0.987575
C	-1.594437	0.884073	-2.010492
C	0.513607	-0.049015	-2.984311
C	2.369731	-0.162372	0.713798
C	1.754856	-1.942058	-0.773294
C	0.003205	2.765142	0.150477
C	-3.591468	-2.229487	-0.599949
C	3.546623	-0.827380	1.022350
C	2.930821	-2.609674	-0.461928
C	3.832284	-2.053094	0.434609
C	-3.385332	-2.944180	-1.914636
H	-1.106065	-0.249149	2.540830
H	-0.357391	-1.458171	1.521845
H	-2.815763	-1.755841	1.912227
H	-3.125736	-0.259417	1.030206
H	-2.237903	0.976616	-1.138614
H	-1.467871	1.880703	-2.441893
H	-2.132036	0.297537	-2.760006
H	0.076005	-0.895517	-3.519675
H	0.464385	0.803676	-3.665924
H	1.563020	-0.271210	-2.805072
H	2.157490	0.789674	1.186707
H	1.045338	-2.395999	-1.454031
H	0.844747	2.383097	-0.418061
H	-0.700571	3.231024	-0.539053
H	-4.258538	-1.367685	-0.739407
H	-4.086573	-2.897863	0.118449
H	4.242078	-0.388033	1.726156
H	3.135720	-3.572997	-0.911441
H	4.748186	-2.574697	0.681394
H	-2.924452	-2.290112	-2.657017
H	-4.346340	-3.271702	-2.311972
H	-2.755301	-3.827016	-1.796880

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	1.788815
O2	C16	1.410072
O2	C9	1.404717
O3	C10	1.218815
N4	C6	1.458521
N4	C10	1.353576
N4	C5	1.424023
C5	C7	1.342210
C5	C8	1.480951
C6	H22	1.091924
C6	H21	1.088801
C6	C9	1.513836
C7	C12	1.498310
C7	C11	1.496888
C8	C14	1.394224
C8	C13	1.396232
C9	H23	1.099805
C9	H24	1.098595
C10	C15	1.520694
C11	H26	1.093342
C11	H25	1.087559
C11	H27	1.093073
C12	H30	1.087550
C12	H29	1.092749
C12	H28	1.093012
C13	H31	1.084011
C13	C17	1.386548
C14	C18	1.387643
C14	H32	1.082996
C15	H33	1.085075
C15	H34	1.089862
C16	H36	1.099068
C16	C20	1.510523
C16	H35	1.098696
C17	H37	1.082602
C17	C19	1.389034
C18	H38	1.082606
C18	C19	1.387874
C19	H39	1.082520
C20	H40	1.091487
C20	H42	1.090965
C20	H41	1.090267

Solvation input


CPCM Dielectric	-0.02941531Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1288.45323765	Eh
Nuclear Repulsion	1774.17101359	Eh
Electronic Energy	-3062.62425124	Eh
One Electron Energy	-5286.82654413	Eh
Two Electron Energy	2224.20229289	Eh
Potential Energy	-2572.42465536	Eh
Kinetic Energy	1283.97141771	Eh
Virial Ratio	2.00349059
Dispersion correction	-0.023693244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.99624	12.89372	-0.10252
y	-22.83652	21.05001	-1.78651
z	-17.17575	15.17770	-1.99805
μ [Debye]			6.81768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45323765	Eh
Final Single Point Energy	-1288.47693089
CPCM Dielectric	-0.02941531	Eh
Nuclear Repulsion	1774.17101359	Eh
Dispersion correction	-0.023693244	Eh

Report data

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