pethoxamid_CONF159_octanol

Title:	pethoxamid_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367100
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_CONF159_octanol
Cl	-0.177535	3.770197	1.530667
O	-1.363927	-2.191170	0.501373
O	-2.246662	2.033572	0.409253
N	-0.870259	0.604684	-0.660068
C	0.402627	0.301511	-1.234057
C	-1.969484	-0.335700	-0.878754
C	0.766579	0.850735	-2.403376
C	1.215060	-0.673129	-0.468398
C	-2.340149	-1.198214	0.310760
C	-1.141496	1.770624	-0.032381
C	-0.132898	1.743906	-3.199977
C	2.117573	0.652910	-3.019919
C	1.428717	-0.506665	0.900845
C	1.732259	-1.811071	-1.085554
C	-0.004613	2.776459	0.058886
C	-1.655942	-3.108920	1.532197
C	2.164155	-1.433632	1.622563
C	2.460592	-2.745669	-0.362999
C	2.682636	-2.558484	0.993642
C	-1.540730	-2.533632	2.931610
H	-1.698635	-0.970146	-1.723387
H	-2.854918	0.226037	-1.180691
H	-2.469400	-0.573368	1.201150
H	-3.317723	-1.655488	0.099245
H	-1.166362	1.753274	-2.860339
H	0.236302	2.772834	-3.190867
H	-0.129229	1.430156	-4.246719
H	2.502254	1.611797	-3.375458
H	2.852441	0.229345	-2.339175
H	2.055533	0.002849	-3.896049
H	1.015162	0.349970	1.419570
H	1.544758	-1.980403	-2.138629
H	0.983487	2.327129	0.080475
H	-0.050461	3.448570	-0.799438
H	-0.939877	-3.925469	1.414446
H	-2.657028	-3.539645	1.389636
H	2.328772	-1.280476	2.681670
H	2.844822	-3.627316	-0.860138
H	3.247840	-3.287559	1.560112
H	-0.557498	-2.090037	3.097731
H	-1.672137	-3.332390	3.663394
H	-2.297182	-1.776227	3.140564

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	1.784252
O2	C16	1.410722
O2	C9	1.405455
O3	C10	1.218841
N4	C10	1.351657
N4	C6	1.463025
N4	C5	1.428851
C5	C7	1.342168
C5	C8	1.481960
C6	H21	1.090544
C6	H22	1.091196
C6	C9	1.515344
C7	C12	1.498147
C7	C11	1.497126
C8	C13	1.395774
C8	C14	1.394019
C9	H24	1.099768
C9	H23	1.095414
C10	C15	1.520703
C11	H25	1.087883
C11	H27	1.092759
C11	H26	1.093199
C12	H30	1.092718
C12	H29	1.087589
C12	H28	1.092635
C13	C17	1.386006
C13	H31	1.083479
C14	C18	1.387814
C14	H32	1.082957
C15	H34	1.091126
C15	H33	1.085682
C16	C20	1.517428
C16	H35	1.092413
C16	H36	1.099100
C17	C19	1.389121
C17	H37	1.082711
C18	H38	1.082627
C18	C19	1.387378
C19	H39	1.082541
C20	H40	1.091383
C20	H42	1.090662
C20	H41	1.091233

Solvation input


CPCM Dielectric	-0.03104427Eh
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	-1288.44916486	Eh
Nuclear Repulsion	1792.55942878	Eh
Electronic Energy	-3081.00859364	Eh
One Electron Energy	-5324.10142048	Eh
Two Electron Energy	2243.09282684	Eh
Potential Energy	-2572.41620185	Eh
Kinetic Energy	1283.96703699	Eh
Virial Ratio	2.00349084
Dispersion correction	-0.024341682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13473	0.95567	1.09040
y	-19.38219	17.99188	-1.39031
z	-8.52284	6.81135	-1.71149
μ [Debye]			6.25258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44916486	Eh
Final Single Point Energy	-1288.47350654
CPCM Dielectric	-0.03104427	Eh
Nuclear Repulsion	1792.55942878	Eh
Dispersion correction	-0.024341682	Eh

Report data

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