pethoxamid_CONF326_octanol

Title:	pethoxamid_CONF326_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367087
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_CONF326_octanol
Cl	-0.436125	4.022306	-0.061920
O	-1.967928	-1.723004	0.913634
O	-2.413910	1.642217	0.518900
N	-0.829349	0.455869	-0.581060
C	0.538942	0.250469	-0.944732
C	-1.805141	-0.487898	-1.118298
C	1.057691	0.910846	-1.992321
C	1.261626	-0.754489	-0.126901
C	-1.765862	-1.855163	-0.466578
C	-1.245561	1.466437	0.211735
C	0.249159	1.818531	-2.865245
C	2.499054	0.829974	-2.391034
C	2.016919	-1.763163	-0.729117
C	1.153577	-0.758346	1.265237
C	-0.197445	2.433956	0.735819
C	-1.779088	-2.928913	1.620788
C	2.664802	-2.724671	0.032147
C	1.808362	-1.713532	2.028509
C	2.566397	-2.702537	1.416324
C	-1.921124	-2.666181	3.100808
H	-1.614824	-0.611554	-2.186814
H	-2.797742	-0.052798	-1.016454
H	-2.550403	-2.469600	-0.932198
H	-0.812373	-2.356117	-0.678799
H	0.372126	1.518291	-3.909598
H	-0.814736	1.826749	-2.642458
H	0.616792	2.844659	-2.798260
H	3.145829	0.408824	-1.624927
H	2.622300	0.236178	-3.300202
H	2.867050	1.831183	-2.626590
H	2.078935	-1.815668	-1.808653
H	0.559600	-0.012397	1.777341
H	-0.362676	2.578394	1.801992
H	0.834797	2.142041	0.572878
H	-0.784888	-3.345906	1.405591
H	-2.512397	-3.682102	1.300257
H	3.236945	-3.500317	-0.460855
H	1.717765	-1.687661	3.107016
H	3.069185	-3.452966	2.012866
H	-1.177613	-1.950736	3.455488
H	-1.779310	-3.594706	3.655132
H	-2.911661	-2.280506	3.346902

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	1.793380
O2	C16	1.410654
O2	C9	1.401172
O3	C10	1.220774
N4	C6	1.459963
N4	C10	1.350187
N4	C5	1.430618
C5	C7	1.342625
C5	C8	1.483597
C6	H21	1.092354
C6	H22	1.088550
C6	C9	1.515155
C7	C11	1.496533
C7	C12	1.497678
C8	C14	1.396330
C8	C13	1.396623
C9	H24	1.097786
C9	H23	1.099927
C10	C15	1.519639
C11	H27	1.092053
C11	H25	1.093590
C11	H26	1.087002
C12	H28	1.087477
C12	H29	1.092872
C12	H30	1.092395
C13	H31	1.082590
C13	C17	1.387001
C14	H32	1.082358
C14	C18	1.386978
C15	H33	1.088526
C15	H34	1.085029
C16	C20	1.509855
C16	H36	1.098989
C16	H35	1.099376
C17	H37	1.082601
C17	C19	1.387847
C18	C19	1.388351
C18	H38	1.082615
C19	H39	1.082498
C20	H41	1.090663
C20	H42	1.091087
C20	H40	1.091086

Solvation input


CPCM Dielectric	-0.03188537Eh
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	-1288.45032266	Eh
Nuclear Repulsion	1805.37041069	Eh
Electronic Energy	-3093.82073335	Eh
One Electron Energy	-5349.45593026	Eh
Two Electron Energy	2255.63519691	Eh
Potential Energy	-2572.41791779	Eh
Kinetic Energy	1283.96759513	Eh
Virial Ratio	2.00349131
Dispersion correction	-0.025133064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.91153	-1.73686	2.17467
y	-21.89555	19.77915	-2.11641
z	-1.89882	0.82478	-1.07404
μ [Debye]			8.18203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45032266	Eh
Final Single Point Energy	-1288.47545573
CPCM Dielectric	-0.03188537	Eh
Nuclear Repulsion	1805.37041069	Eh
Dispersion correction	-0.025133064	Eh

Report data

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