pethoxamid_CONF483_octanol

Title:	pethoxamid_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367067
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_CONF483_octanol
Cl	-0.178447	3.778324	1.436128
O	-2.795784	-2.193989	0.408312
O	-2.155857	1.925371	0.280149
N	-0.636386	0.565969	-0.679781
C	0.660021	0.326178	-1.222596
C	-1.600291	-0.527837	-0.743539
C	1.030123	0.871294	-2.391449
C	1.492997	-0.592512	-0.412347
C	-1.758650	-1.258925	0.582287
C	-1.024597	1.740893	-0.134052
C	0.115742	1.710980	-3.227902
C	2.409302	0.732619	-2.958979
C	2.071049	-1.728656	-0.976687
C	1.670279	-0.360393	0.953148
C	0.015618	2.847419	-0.073979
C	-2.916621	-3.135191	1.453239
C	2.826920	-2.598635	-0.203305
C	2.432138	-1.224211	1.724178
C	3.013694	-2.346716	1.148223
C	-3.430399	-2.552514	2.755974
H	-1.262218	-1.222022	-1.513213
H	-2.567097	-0.136586	-1.066032
H	-0.821410	-1.762642	0.852591
H	-1.985218	-0.544648	1.382088
H	0.190373	1.406060	-4.274434
H	-0.931330	1.649755	-2.938037
H	0.416441	2.761734	-3.196018
H	3.135098	0.326128	-2.258534
H	2.402660	0.095487	-3.846755
H	2.770667	1.710665	-3.286232
H	1.914850	-1.943464	-2.026696
H	1.214887	0.504405	1.421647
H	1.041065	2.492625	-0.109306
H	-0.138204	3.533347	-0.907793
H	-1.955261	-3.638750	1.624907
H	-3.613753	-3.894442	1.092022
H	3.262636	-3.479548	-0.657247
H	2.569128	-1.022682	2.778980
H	3.602110	-3.025270	1.752484
H	-3.590396	-3.356524	3.476063
H	-4.382702	-2.039269	2.612460
H	-2.728410	-1.849550	3.206820

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	1.784564
O2	C9	1.407217
O2	C16	1.411501
O3	C10	1.218747
N4	C10	1.352396
N4	C6	1.459311
N4	C5	1.425770
C5	C7	1.341769
C5	C8	1.481332
C6	H21	1.090222
C6	H22	1.091693
C6	C9	1.522295
C7	C11	1.496936
C7	C12	1.497817
C8	C14	1.396383
C8	C13	1.394076
C9	H23	1.097822
C9	H24	1.095996
C10	C15	1.519887
C11	H27	1.093399
C11	H25	1.092600
C11	H26	1.088177
C12	H29	1.092761
C12	H30	1.092819
C12	H28	1.087492
C13	C17	1.387921
C13	H31	1.083079
C14	C18	1.386037
C14	H32	1.083858
C15	H34	1.090598
C15	H33	1.085665
C16	H35	1.098751
C16	H36	1.092215
C16	C20	1.516772
C17	H37	1.082552
C17	C19	1.387435
C18	C19	1.389226
C18	H38	1.082584
C19	H39	1.082497
C20	H42	1.090967
C20	H41	1.091283
C20	H40	1.091128

Solvation input


CPCM Dielectric	-0.03079372Eh
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	-1288.45004628	Eh
Nuclear Repulsion	1749.57559172	Eh
Electronic Energy	-3038.02563800	Eh
One Electron Energy	-5237.25696913	Eh
Two Electron Energy	2199.23133113	Eh
Potential Energy	-2572.42006369	Eh
Kinetic Energy	1283.97001741	Eh
Virial Ratio	2.00348920
Dispersion correction	-0.022508072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43442	2.71401	2.27959
y	-19.42803	18.09981	-1.32823
z	-7.54936	6.15919	-1.39017
μ [Debye]			7.58004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45004628	Eh
Final Single Point Energy	-1288.47255435
CPCM Dielectric	-0.03079372	Eh
Nuclear Repulsion	1749.57559172	Eh
Dispersion correction	-0.022508072	Eh

Report data

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