pethoxamid_CONF46_octanol

Title:	pethoxamid_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367073
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_CONF46_octanol
Cl	0.763195	4.140915	0.928813
O	-2.846533	-1.370684	-0.011069
O	-1.344171	2.307747	1.828963
N	-0.635790	0.549499	0.605950
C	0.037429	0.013944	-0.529257
C	-1.216505	-0.398256	1.551464
C	-0.404271	0.229582	-1.779218
C	1.244305	-0.773807	-0.185609
C	-2.658147	-0.771473	1.246217
C	-0.707776	1.872035	0.885126
C	-1.675864	0.952006	-2.096729
C	0.351070	-0.201172	-3.000531
C	1.458749	-2.046264	-0.715207
C	2.172254	-0.265988	0.725739
C	0.052885	2.815874	-0.033622
C	-2.384573	-2.701379	-0.109866
C	2.585668	-2.778570	-0.369858
C	3.299818	-0.996241	1.069206
C	3.511760	-2.254917	0.521417
C	-2.507054	-3.155440	-1.545185
H	-1.177817	0.020583	2.556741
H	-0.580213	-1.284339	1.566625
H	-3.014667	-1.424332	2.055773
H	-3.281160	0.125480	1.262655
H	-2.299700	1.167720	-1.233282
H	-1.463134	1.895173	-2.606603
H	-2.269104	0.357359	-2.796208
H	0.360998	0.611369	-3.730909
H	1.382512	-0.484724	-2.805028
H	-0.143836	-1.045033	-3.488279
H	0.731011	-2.475136	-1.393229
H	2.018752	0.712007	1.167184
H	0.861788	2.342486	-0.581848
H	-0.634241	3.264036	-0.752206
H	-2.972013	-3.355816	0.549126
H	-1.339411	-2.790788	0.210627
H	2.733096	-3.765480	-0.789760
H	4.013761	-0.581820	1.769609
H	4.389325	-2.826765	0.794709
H	-2.160898	-4.185184	-1.638427
H	-1.899370	-2.539278	-2.210980
H	-3.540369	-3.118106	-1.893292

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	1.785092
O2	C9	1.405458
O2	C16	1.412061
O3	C10	1.218881
N4	C6	1.459269
N4	C10	1.353596
N4	C5	1.424338
C5	C7	1.343131
C5	C8	1.481619
C6	H22	1.090981
C6	H21	1.089727
C6	C9	1.520131
C7	C12	1.499231
C7	C11	1.496549
C8	C13	1.394850
C8	C14	1.396254
C9	H23	1.099415
C9	H24	1.092218
C10	C15	1.521031
C11	H26	1.093064
C11	H25	1.086851
C11	H27	1.093073
C12	H29	1.087426
C12	H28	1.092599
C12	H30	1.093129
C13	C17	1.387618
C13	H31	1.083166
C14	H32	1.083933
C14	C18	1.386593
C15	H33	1.085805
C15	H34	1.090575
C16	C20	1.510402
C16	H36	1.096847
C16	H35	1.098929
C17	H37	1.082610
C17	C19	1.387887
C18	H38	1.082600
C18	C19	1.388977
C19	H39	1.082506
C20	H42	1.091014
C20	H41	1.091888
C20	H40	1.090363

Solvation input


CPCM Dielectric	-0.02998327Eh
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	-1288.45134060	Eh
Nuclear Repulsion	1796.25052773	Eh
Electronic Energy	-3084.70186833	Eh
One Electron Energy	-5330.47670617	Eh
Two Electron Energy	2245.77483784	Eh
Potential Energy	-2572.42165834	Eh
Kinetic Energy	1283.97031774	Eh
Virial Ratio	2.00348997
Dispersion correction	-0.025438583	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.34596	10.01780	0.67184
y	-25.31328	22.91066	-2.40262
z	-14.59774	12.91826	-1.67948
μ [Debye]			7.64426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.4513406	Eh
Final Single Point Energy	-1288.47677918
CPCM Dielectric	-0.02998327	Eh
Nuclear Repulsion	1796.25052773	Eh
Dispersion correction	-0.025438583	Eh

Report data

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