pethoxamid_CONF76_octanol

Title:	pethoxamid_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367048
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_CONF76_octanol
Cl	0.897350	3.850479	1.292158
O	-2.200083	-1.853764	-0.086159
O	-1.556287	2.148424	1.830342
N	-0.548629	0.505117	0.651842
C	0.159719	0.064722	-0.501528
C	-1.087598	-0.521352	1.538016
C	-0.295896	0.307047	-1.740191
C	1.391446	-0.694059	-0.191695
C	-2.409415	-1.097727	1.078078
C	-0.799504	1.804640	0.937687
C	-1.606870	0.972839	-2.021849
C	0.479292	-0.030125	-2.977214
C	2.329151	-0.176659	0.702792
C	1.609843	-1.959094	-0.735442
C	-0.056824	2.861868	0.139758
C	-3.380149	-2.390703	-0.637103
C	3.474537	-0.892984	1.015819
C	2.755614	-2.675940	-0.422636
C	3.692662	-2.143772	0.452268
C	-3.022712	-3.194044	-1.865461
H	-1.209836	-0.103467	2.535394
H	-0.350430	-1.322448	1.620584
H	-2.812787	-1.725098	1.886134
H	-3.136807	-0.291968	0.908130
H	-2.132888	0.429625	-2.810862
H	-2.274843	1.036272	-1.165346
H	-1.454918	1.986327	-2.403775
H	0.478247	0.825386	-3.657395
H	1.514682	-0.302963	-2.787681
H	0.006912	-0.853582	-3.519129
H	2.167195	0.796511	1.152264
H	0.868354	-2.390667	-1.396561
H	0.635169	2.479330	-0.601783
H	-0.771364	3.524067	-0.346405
H	-4.082274	-1.587870	-0.901232
H	-3.892113	-3.029110	0.096328
H	4.198145	-0.474536	1.703756
H	2.909002	-3.657508	-0.852817
H	4.584749	-2.704143	0.701119
H	-3.924079	-3.618398	-2.308014
H	-2.351599	-4.018883	-1.621310
H	-2.540737	-2.572580	-2.622494

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	1.793272
O2	C16	1.408687
O2	C9	1.403873
O3	C10	1.219730
N4	C6	1.459257
N4	C10	1.354033
N4	C5	1.423365
C5	C7	1.341862
C5	C8	1.479492
C6	H22	1.091782
C6	H21	1.088271
C6	C9	1.513589
C7	C12	1.498275
C7	C11	1.497085
C8	C14	1.394156
C8	C13	1.395385
C9	H23	1.099663
C9	H24	1.098740
C10	C15	1.518550
C11	H27	1.093670
C11	H26	1.088030
C11	H25	1.092849
C12	H29	1.087380
C12	H28	1.092953
C12	H30	1.093113
C13	H31	1.084119
C13	C17	1.386729
C14	C18	1.387266
C14	H32	1.083116
C15	H33	1.084008
C15	H34	1.088774
C16	H36	1.098905
C16	C20	1.510623
C16	H35	1.098765
C17	H37	1.082573
C17	C19	1.389114
C18	H38	1.082617
C18	C19	1.388063
C19	H39	1.082479
C20	H42	1.091612
C20	H41	1.091037
C20	H40	1.090134

Solvation input


CPCM Dielectric	-0.02824708Eh
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	-1288.45233134	Eh
Nuclear Repulsion	1783.45676713	Eh
Electronic Energy	-3071.90909847	Eh
One Electron Energy	-5305.49183233	Eh
Two Electron Energy	2233.58273386	Eh
Potential Energy	-2572.43771634	Eh
Kinetic Energy	1283.98538500	Eh
Virial Ratio	2.00347897
Dispersion correction	-0.024129903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.28934	13.07447	-0.21487
y	-22.51886	20.83079	-1.68807
z	-17.31289	15.32798	-1.98491
μ [Debye]			6.64554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45233134	Eh
Final Single Point Energy	-1288.47646125
CPCM Dielectric	-0.02824708	Eh
Nuclear Repulsion	1783.45676713	Eh
Dispersion correction	-0.024129903	Eh

Report data

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