pethoxamid_CONF106_octanol

Title:	pethoxamid_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367109
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_CONF106_octanol
Cl	-0.871117	3.205601	1.490917
O	-1.523490	-1.600127	1.301377
O	-2.469048	1.238422	-0.013772
N	-0.667308	0.166033	-0.864250
C	0.698590	0.182575	-1.278305
C	-1.420467	-1.065125	-1.088278
C	1.053061	0.817817	-2.406522
C	1.622826	-0.567998	-0.395581
C	-1.251015	-2.100404	0.018728
C	-1.285727	1.230653	-0.308902
C	0.063040	1.485510	-3.310160
C	2.473850	0.968258	-2.855724
C	2.505322	-1.516578	-0.912838
C	1.586033	-0.381439	0.988166
C	-0.445287	2.478598	-0.082529
C	-2.888714	-1.618691	1.669192
C	3.340520	-2.243894	-0.076576
C	2.424846	-1.102356	1.823150
C	3.305662	-2.037577	1.295272
C	-3.056074	-0.839298	2.951675
H	-1.079781	-1.509011	-2.025609
H	-2.470485	-0.809610	-1.225437
H	-1.887575	-2.961464	-0.226977
H	-0.223102	-2.467068	0.031017
H	0.284440	1.234466	-4.350013
H	-0.972000	1.213839	-3.114516
H	0.146949	2.573140	-3.236413
H	2.676971	0.337460	-3.724751
H	2.648728	1.997973	-3.176903
H	3.206490	0.728883	-2.088433
H	2.524246	-1.707314	-1.978614
H	0.900778	0.332669	1.427425
H	0.626174	2.309340	-0.082806
H	-0.677016	3.208997	-0.858297
H	-3.226529	-2.654598	1.807842
H	-3.521195	-1.183051	0.887474
H	4.011627	-2.981011	-0.498907
H	2.385049	-0.936502	2.892174
H	3.954108	-2.605975	1.949756
H	-2.775230	0.206910	2.821147
H	-2.451712	-1.258991	3.757513
H	-4.098707	-0.867741	3.269548

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	1.784824
O2	C16	1.414026
O2	C9	1.403463
O3	C10	1.219594
N4	C10	1.350655
N4	C6	1.460543
N4	C5	1.427373
C5	C7	1.342407
C5	C8	1.482152
C6	C9	1.525116
C6	H21	1.091646
C6	H22	1.089329
C7	C11	1.497504
C7	C12	1.497684
C8	C14	1.396751
C8	C13	1.395048
C9	H24	1.091420
C9	H23	1.098637
C10	C15	1.521496
C11	H27	1.093352
C11	H25	1.092399
C11	H26	1.087837
C12	H30	1.087565
C12	H29	1.092727
C12	H28	1.092873
C13	H31	1.082874
C13	C17	1.387760
C14	C18	1.385831
C14	H32	1.082808
C15	H34	1.090411
C15	H33	1.084747
C16	H36	1.095855
C16	H35	1.098383
C16	C20	1.510042
C17	H37	1.082631
C17	C19	1.387713
C18	C19	1.388931
C18	H38	1.082545
C19	H39	1.082547
C20	H42	1.090383
C20	H40	1.091083
C20	H41	1.091224

Solvation input


CPCM Dielectric	-0.03117179Eh
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	-1288.45005806	Eh
Nuclear Repulsion	1802.60113659	Eh
Electronic Energy	-3091.05119465	Eh
One Electron Energy	-5344.35452618	Eh
Two Electron Energy	2253.30333153	Eh
Potential Energy	-2572.42076798	Eh
Kinetic Energy	1283.97070991	Eh
Virial Ratio	2.00348867
Dispersion correction	-0.024493743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04484	0.57978	1.62462
y	-13.35787	12.26788	-1.08999
z	-9.63564	7.34896	-2.28669
μ [Debye]			7.64925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45005806	Eh
Final Single Point Energy	-1288.47455181
CPCM Dielectric	-0.03117179	Eh
Nuclear Repulsion	1802.60113659	Eh
Dispersion correction	-0.024493743	Eh

Report data

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