pethoxamid_CONF198_octanol

Title:	pethoxamid_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367092
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_CONF198_octanol
Cl	-0.635097	3.177795	1.601560
O	-1.212151	-2.085088	0.773259
O	-2.553087	1.671384	-0.206030
N	-0.824295	0.385531	-0.870577
C	0.538196	0.246448	-1.273182
C	-1.724608	-0.739916	-1.131486
C	0.991520	0.855588	-2.378194
C	1.357521	-0.630085	-0.403886
C	-2.262694	-1.435845	0.103167
C	-1.356129	1.535843	-0.403429
C	0.121122	1.682760	-3.273897
C	2.430209	0.820534	-2.791122
C	1.974607	-1.769388	-0.914529
C	1.484420	-0.352892	0.956917
C	-0.413363	2.689434	-0.108369
C	-1.547311	-2.590936	2.047578
C	2.713156	-2.606941	-0.089254
C	2.227923	-1.182452	1.780940
C	2.843836	-2.314228	1.260417
C	-1.671362	-1.523684	3.119470
H	-1.182119	-1.455975	-1.748936
H	-2.571839	-0.393275	-1.727286
H	-2.777233	-0.716753	0.746949
H	-3.020530	-2.160223	-0.228769
H	0.308886	2.748757	-3.117795
H	0.365086	1.481168	-4.319179
H	-0.944929	1.506682	-3.143159
H	2.554382	0.252508	-3.716164
H	2.776695	1.834924	-3.003986
H	3.091940	0.392200	-2.042174
H	1.865793	-2.010248	-1.965107
H	0.998027	0.517667	1.380346
H	0.639551	2.470154	-0.247013
H	-0.682959	3.541212	-0.731952
H	-0.744589	-3.281806	2.314990
H	-2.471982	-3.182588	2.000322
H	3.178081	-3.493621	-0.500840
H	2.326758	-0.947000	2.832957
H	3.416167	-2.967566	1.906605
H	-0.755725	-0.935791	3.201823
H	-1.849590	-1.997922	4.086037
H	-2.500314	-0.838226	2.938239

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	1.792071
O2	C16	1.411419
O2	C9	1.405055
O3	C10	1.220674
N4	C10	1.350664
N4	C6	1.464673
N4	C5	1.427521
C5	C7	1.340748
C5	C8	1.481647
C6	H22	1.092217
C6	C9	1.515989
C6	H21	1.090082
C7	C11	1.498029
C7	C12	1.497185
C8	C14	1.394534
C8	C13	1.392682
C9	H24	1.099646
C9	H23	1.093755
C10	C15	1.518763
C11	H25	1.093605
C11	H26	1.092141
C11	H27	1.088375
C12	H30	1.087327
C12	H28	1.092600
C12	H29	1.092864
C13	C17	1.388535
C13	H31	1.083314
C14	C18	1.385634
C14	H32	1.083394
C15	H34	1.089524
C15	H33	1.084405
C16	C20	1.517685
C16	H35	1.092325
C16	H36	1.098773
C17	H37	1.082479
C17	C19	1.387217
C18	C19	1.389680
C18	H38	1.082564
C19	H39	1.082577
C20	H42	1.090806
C20	H40	1.091234
C20	H41	1.091292

Solvation input


CPCM Dielectric	-0.02987155Eh
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	-1288.44829014	Eh
Nuclear Repulsion	1810.30942956	Eh
Electronic Energy	-3098.75771971	Eh
One Electron Energy	-5359.78329023	Eh
Two Electron Energy	2261.02557052	Eh
Potential Energy	-2572.41976435	Eh
Kinetic Energy	1283.97147421	Eh
Virial Ratio	2.00348669
Dispersion correction	-0.025074472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.66710	-1.29174	1.37537
y	-14.21517	13.33214	-0.88303
z	-7.34137	5.88310	-1.45827
μ [Debye]			5.56758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44829014	Eh
Final Single Point Energy	-1288.47336461
CPCM Dielectric	-0.02987155	Eh
Nuclear Repulsion	1810.30942956	Eh
Dispersion correction	-0.025074472	Eh

Report data

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