pethoxamid_CONF170_octanol

Title:	pethoxamid_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367097
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_CONF170_octanol
Cl	-0.330427	3.668383	1.504082
O	-1.330053	-2.140808	0.619515
O	-2.337131	1.952622	0.206430
N	-0.853222	0.536156	-0.728252
C	0.451379	0.272060	-1.247800
C	-1.903398	-0.454742	-0.969953
C	0.847512	0.824924	-2.404727
C	1.267975	-0.662607	-0.438645
C	-2.347096	-1.247902	0.243312
C	-1.198555	1.710408	-0.155816
C	-0.039528	1.688270	-3.246830
C	2.230522	0.667113	-2.958504
C	1.832274	-1.799759	-1.013478
C	1.448687	-0.450210	0.928591
C	-0.103799	2.755676	-0.011207
C	-1.633380	-2.948030	1.736030
C	2.577598	-2.688288	-0.250838
C	2.199364	-1.331530	1.690362
C	2.767421	-2.455008	1.103318
C	-1.606733	-2.211506	3.062388
H	-1.540008	-1.136129	-1.739796
H	-2.777196	0.049376	-1.386805
H	-2.623235	-0.569864	1.057764
H	-3.259819	-1.794668	-0.035326
H	-1.088856	1.664915	-2.960777
H	0.296108	2.728293	-3.220103
H	0.027196	1.375453	-4.291583
H	2.607413	1.639636	-3.284237
H	2.943411	0.252737	-2.249720
H	2.224911	0.027859	-3.844696
H	1.672500	-2.003178	-2.065174
H	1.000381	0.408883	1.412764
H	0.902168	2.350883	-0.000877
H	-0.176565	3.462790	-0.837175
H	-0.878447	-3.737532	1.745257
H	-2.606903	-3.440190	1.602618
H	3.000576	-3.569917	-0.715100
H	2.339443	-1.141957	2.747002
H	3.347461	-3.147088	1.700296
H	-2.393325	-1.460269	3.143563
H	-0.646062	-1.718837	3.222096
H	-1.753642	-2.923105	3.876393

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	1.783394
O2	C9	1.404701
O2	C16	1.410752
O3	C10	1.219117
N4	C10	1.351224
N4	C6	1.463956
N4	C5	1.428867
C5	C7	1.342036
C5	C8	1.481608
C6	H21	1.090412
C6	H22	1.091523
C6	C9	1.515910
C7	C11	1.497112
C7	C12	1.498095
C8	C14	1.395387
C8	C13	1.393550
C9	H24	1.099843
C9	H23	1.095135
C10	C15	1.520522
C11	H26	1.093167
C11	H27	1.092619
C11	H25	1.087870
C12	H30	1.092709
C12	H28	1.092680
C12	H29	1.087333
C13	C17	1.388024
C13	H31	1.083038
C14	C18	1.385834
C14	H32	1.083256
C15	H34	1.089738
C15	H33	1.084405
C16	H35	1.092393
C16	H36	1.098985
C16	C20	1.517367
C17	H37	1.082460
C17	C19	1.387152
C18	C19	1.389069
C18	H38	1.082612
C19	H39	1.082499
C20	H41	1.091384
C20	H40	1.090721
C20	H42	1.091128

Solvation input


CPCM Dielectric	-0.03091144Eh
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	-1288.44919024	Eh
Nuclear Repulsion	1794.51310875	Eh
Electronic Energy	-3082.96229899	Eh
One Electron Energy	-5328.05997255	Eh
Two Electron Energy	2245.09767356	Eh
Potential Energy	-2572.42396639	Eh
Kinetic Energy	1283.97477615	Eh
Virial Ratio	2.00348481
Dispersion correction	-0.024342070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.97416	0.22849	1.20265
y	-18.24002	16.93198	-1.30804
z	-7.94622	6.30665	-1.63957
μ [Debye]			6.14543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44919024	Eh
Final Single Point Energy	-1288.47353231
CPCM Dielectric	-0.03091144	Eh
Nuclear Repulsion	1794.51310875	Eh
Dispersion correction	-0.024342070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License