pethoxamid_CONF565_octanol

Title:	pethoxamid_CONF565_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367056
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_CONF565_octanol
Cl	0.715007	4.011560	1.220975
O	-3.093684	-1.996875	0.643170
O	-1.506923	2.073779	1.376255
N	-0.435434	0.481878	0.189163
C	0.506712	0.094327	-0.806547
C	-1.206226	-0.586869	0.810173
C	0.320398	0.398302	-2.100959
C	1.656887	-0.670286	-0.269288
C	-2.448528	-0.926407	0.003416
C	-0.643590	1.762212	0.575674
C	-0.901879	1.089654	-2.621303
C	1.343991	0.120776	-3.158929
C	2.034042	-1.895469	-0.818037
C	2.352423	-0.195397	0.844287
C	0.266214	2.819479	-0.029434
C	-4.258931	-2.421367	-0.029818
C	3.095608	-2.614147	-0.287330
C	3.417549	-0.909657	1.370776
C	3.793320	-2.121973	0.806651
C	-4.874743	-3.576826	0.721901
H	-1.477315	-0.299579	1.824997
H	-0.564308	-1.466768	0.882472
H	-3.107925	-0.049497	-0.062085
H	-2.165941	-1.197176	-1.024181
H	-0.660142	2.102166	-2.955664
H	-1.273663	0.560570	-3.502326
H	-1.719571	1.159926	-1.907570
H	1.010032	-0.677710	-3.825868
H	1.473371	1.008228	-3.783380
H	2.319602	-0.155110	-2.766390
H	1.480654	-2.299531	-1.656571
H	2.066481	0.743612	1.303491
H	1.186565	2.429360	-0.449641
H	-0.268925	3.352365	-0.812936
H	-4.017409	-2.726658	-1.057327
H	-4.978454	-1.594898	-0.108030
H	3.369187	-3.566574	-0.723061
H	3.952736	-0.520278	2.227351
H	4.619961	-2.683054	1.223006
H	-5.162425	-3.289208	1.733904
H	-4.189273	-4.422654	0.786385
H	-5.772436	-3.915807	0.204653

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	1.784936
O2	C9	1.404070
O2	C16	1.410995
O3	C10	1.217928
N4	C6	1.456707
N4	C10	1.353505
N4	C5	1.424526
C5	C7	1.342615
C5	C8	1.481952
C6	C9	1.519690
C6	H21	1.088987
C6	H22	1.091562
C7	C12	1.498020
C7	C11	1.497560
C8	C14	1.396187
C8	C13	1.394433
C9	H23	1.099121
C9	H24	1.099603
C10	C15	1.520432
C11	H26	1.092865
C11	H25	1.093350
C11	H27	1.087646
C12	H29	1.092817
C12	H30	1.087206
C12	H28	1.092665
C13	C17	1.387469
C13	H31	1.082887
C14	H32	1.083683
C14	C18	1.386309
C15	H34	1.088217
C15	H33	1.084349
C16	H35	1.098777
C16	H36	1.098582
C16	C20	1.509765
C17	H37	1.082508
C17	C19	1.387743
C18	H38	1.082479
C18	C19	1.388939
C19	H39	1.082358
C20	H41	1.090620
C20	H40	1.090704
C20	H42	1.090095

Solvation input


CPCM Dielectric	-0.03116245Eh
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	-1288.45277226	Eh
Nuclear Repulsion	1726.95809735	Eh
Electronic Energy	-3015.41086960	Eh
One Electron Energy	-5191.83561741	Eh
Two Electron Energy	2176.42474781	Eh
Potential Energy	-2572.43130255	Eh
Kinetic Energy	1283.97853029	Eh
Virial Ratio	2.00348467
Dispersion correction	-0.021672181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.08025	13.74796	0.66771
y	-22.90724	21.42709	-1.48015
z	-15.40920	12.55556	-2.85365
μ [Debye]			8.34546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45277226	Eh
Final Single Point Energy	-1288.47444444
CPCM Dielectric	-0.03116245	Eh
Nuclear Repulsion	1726.95809735	Eh
Dispersion correction	-0.021672181	Eh

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