pethoxamid_CONF536_octanol

Title:	pethoxamid_CONF536_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264889
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

42
pethoxamid_CONF536_octanol
Cl	0.578521	3.823810	1.421865
O	-2.924726	-2.290253	0.717662
O	-1.637428	1.827128	1.453388
N	-0.441103	0.353712	0.233699
C	0.514766	0.053862	-0.779306
C	-1.124394	-0.781258	0.838886
C	0.299199	0.379764	-2.063536
C	1.718561	-0.643171	-0.267769
C	-2.380233	-1.166334	0.072652
C	-0.748703	1.604287	0.649507
C	-0.962229	1.021690	-2.552248
C	1.324451	0.184874	-3.138184
C	2.389800	-0.139285	0.847903
C	2.175094	-1.829601	-0.840753
C	0.079179	2.747227	0.084427
C	-3.950957	-2.943700	0.002199
C	3.505594	-0.787001	1.354778
C	3.288457	-2.481813	-0.329746
C	3.959865	-1.960630	0.767228
C	-5.241684	-2.153335	-0.095688
H	-1.368960	-0.550421	1.875501
H	-0.431143	-1.624311	0.848919
H	-3.082411	-0.323459	0.058365
H	-2.126401	-1.399104	-0.971494
H	-1.780267	1.010744	-1.835511
H	-0.778001	2.060893	-2.837806
H	-1.306070	0.515135	-3.457279
H	1.397739	1.090998	-3.744307
H	2.318477	-0.045490	-2.762608
H	1.026103	-0.616330	-3.818684
H	2.045271	0.770756	1.324604
H	1.644760	-2.257245	-1.682651
H	0.980799	2.435751	-0.433175
H	-0.532088	3.334450	-0.601607
H	-4.134722	-3.879695	0.534296
H	-3.601487	-3.211342	-1.004676
H	4.019712	-0.375264	2.213880
H	3.624334	-3.405019	-0.784574
H	4.826853	-2.470084	1.167934
H	-6.012720	-2.773871	-0.555423
H	-5.138746	-1.257042	-0.709009
H	-5.599918	-1.854786	0.890910

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	1.788047
O2	C16	1.411393
O2	C9	1.405598
O3	C10	1.218899
N4	C6	1.456467
N4	C5	1.424702
N4	C10	1.353311
C5	C8	1.482109
C5	C7	1.342359
C6	C9	1.520700
C6	H22	1.091529
C6	H21	1.089802
C7	C12	1.497996
C7	C11	1.497367
C8	C13	1.396133
C8	C14	1.394399
C9	H24	1.099479
C9	H23	1.097131
C10	C15	1.520203
C11	H26	1.093355
C11	H27	1.092660
C11	H25	1.087666
C12	H30	1.092712
C12	H28	1.092619
C12	H29	1.087296
C13	C17	1.386165
C13	H31	1.083568
C14	C18	1.387835
C14	H32	1.083017
C15	H34	1.090468
C15	H33	1.085287
C16	C20	1.516653
C16	H36	1.098890
C16	H35	1.092238
C17	C19	1.388878
C17	H37	1.082544
C18	C19	1.387722
C18	H38	1.082585
C19	H39	1.082486
C20	H40	1.091292
C20	H42	1.091256
C20	H41	1.090917

Solvation input


CPCM Dielectric	-0.03116630Eh
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	-1288.45060978	Eh
Nuclear Repulsion	1735.50450086	Eh
Electronic Energy	-3023.95511064	Eh
One Electron Energy	-5208.96548180	Eh
Two Electron Energy	2185.01037116	Eh
Potential Energy	-2572.41623352	Eh
Kinetic Energy	1283.96562374	Eh
Virial Ratio	2.00349307
Dispersion correction	-0.022125797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.03733	13.75345	0.71612
y	-19.78635	18.45878	-1.32757
z	-17.58056	14.60628	-2.97428
μ [Debye]			8.47666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45060978	Eh
CPCM Dielectric	-0.0311663	Eh
Nuclear Repulsion	1735.50450086	Eh
Dispersion correction	-0.022125797	Eh

Report data

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