pethoxamid_CONF8_octanol

Title:	pethoxamid_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367045
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_CONF8_octanol
Cl	-0.259650	3.930880	1.009665
O	-3.168406	-0.998388	-0.360024
O	-1.787092	1.489404	1.332463
N	-0.435835	0.097995	0.169502
C	0.590131	-0.102600	-0.798091
C	-0.999029	-1.098122	0.783852
C	0.388826	0.166361	-2.099134
C	1.847635	-0.649278	-0.234141
C	-2.037896	-1.788216	-0.083298
C	-0.868542	1.322621	0.550824
C	-0.930769	0.589932	-2.664096
C	1.479698	0.106544	-3.124462
C	2.401832	-0.095344	0.921162
C	2.474874	-1.755712	-0.806931
C	-0.133145	2.509733	-0.058781
C	-4.135152	-0.928139	0.672856
C	3.570678	-0.608473	1.462561
C	3.641459	-2.273018	-0.262914
C	4.197858	-1.696637	0.870043
C	-5.010907	-2.164252	0.754358
H	-1.401021	-0.843327	1.763444
H	-0.185896	-1.807180	0.957933
H	-1.592486	-2.046004	-1.048281
H	-2.304124	-2.736634	0.400196
H	-0.883049	1.619058	-3.030880
H	-1.168175	-0.028625	-3.533874
H	-1.762178	0.515476	-1.968206
H	1.435766	0.997800	-3.755285
H	2.480020	0.048002	-2.701895
H	1.343832	-0.748017	-3.791885
H	1.922690	0.748791	1.403286
H	2.037356	-2.229563	-1.676843
H	0.923211	2.316704	-0.227192
H	-0.585190	2.778787	-1.014578
H	-4.751173	-0.055359	0.445875
H	-3.670152	-0.736615	1.647215
H	3.992224	-0.157555	2.351899
H	4.109701	-3.135393	-0.720259
H	5.107443	-2.099927	1.296455
H	-4.447763	-3.057060	1.034660
H	-5.512811	-2.361328	-0.195171
H	-5.780517	-2.017209	1.514554

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	1.782481
O2	C16	1.416465
O2	C9	1.406577
O3	C10	1.217584
N4	C10	1.353643
N4	C6	1.457844
N4	C5	1.424458
C5	C7	1.343717
C5	C8	1.482637
C6	H21	1.089091
C6	C9	1.519021
C6	H22	1.092819
C7	C12	1.498291
C7	C11	1.496638
C8	C14	1.394888
C8	C13	1.395959
C9	H24	1.097333
C9	H23	1.093635
C10	C15	1.523700
C11	H25	1.093576
C11	H27	1.086760
C11	H26	1.093384
C12	H29	1.087490
C12	H28	1.092797
C12	H30	1.092789
C13	H31	1.083782
C13	C17	1.386584
C14	C18	1.387256
C14	H32	1.082914
C15	H33	1.086973
C15	H34	1.091001
C16	C20	1.517091
C16	H35	1.092130
C16	H36	1.096486
C17	H37	1.082566
C17	C19	1.388716
C18	H38	1.082638
C18	C19	1.387583
C19	H39	1.082504
C20	H40	1.092157
C20	H42	1.091705
C20	H41	1.091949

Solvation input


CPCM Dielectric	-0.03087394Eh
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	-1288.45126025	Eh
Nuclear Repulsion	1759.93319014	Eh
Electronic Energy	-3048.38445039	Eh
One Electron Energy	-5258.36718037	Eh
Two Electron Energy	2209.98272998	Eh
Potential Energy	-2572.41197125	Eh
Kinetic Energy	1283.96071100	Eh
Virial Ratio	2.00349742
Dispersion correction	-0.023117232	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.95666	9.39681	1.44015
y	-21.44999	19.43547	-2.01452
z	-11.08355	9.61480	-1.46874
μ [Debye]			7.31823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45126025	Eh
Final Single Point Energy	-1288.47437748
CPCM Dielectric	-0.03087394	Eh
Nuclear Repulsion	1759.93319014	Eh
Dispersion correction	-0.023117232	Eh

Report data

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