pethoxamid_CONF47_octanol

Title:	pethoxamid_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367071
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_CONF47_octanol
Cl	0.958679	3.787732	1.251682
O	-2.774229	-1.452533	-0.182541
O	-1.599016	2.222655	1.765129
N	-0.665214	0.530559	0.599499
C	0.056460	0.049607	-0.530343
C	-1.260439	-0.463651	1.487172
C	-0.354723	0.304656	-1.783375
C	1.263829	-0.732937	-0.180204
C	-2.669485	-0.882488	1.097797
C	-0.848222	1.840916	0.882439
C	-1.623131	1.032493	-2.104485
C	0.438526	-0.063156	-3.000680
C	2.151745	-0.253724	0.784829
C	1.519555	-1.975117	-0.761152
C	-0.046768	2.861340	0.092622
C	-2.257141	-2.761764	-0.293661
C	3.278219	-0.982578	1.134904
C	2.646749	-2.704751	-0.411388
C	3.531360	-2.210206	0.536723
C	-2.372230	-3.210132	-1.731133
H	-1.289672	-0.070395	2.503327
H	-0.592052	-1.325449	1.514760
H	-3.038191	-1.572156	1.870902
H	-3.328735	-0.011979	1.107421
H	-2.306547	1.140168	-1.266181
H	-1.404549	2.031254	-2.492476
H	-2.156549	0.508977	-2.901479
H	1.467165	-0.345661	-2.790304
H	-0.035080	-0.888284	-3.538820
H	0.459045	0.781927	-3.693135
H	1.968752	0.701940	1.262312
H	0.824180	-2.383554	-1.484159
H	0.624806	2.448598	-0.650306
H	-0.722637	3.564371	-0.388175
H	-2.811677	-3.445215	0.364538
H	-1.206817	-2.808567	0.019327
H	3.960167	-0.590355	1.878616
H	2.826297	-3.667584	-0.872666
H	4.408596	-2.780630	0.814066
H	-1.981628	-4.222834	-1.835024
H	-1.799292	-2.563110	-2.398260
H	-3.409570	-3.216346	-2.069140

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	1.792358
O2	C9	1.405414
O2	C16	1.412025
O3	C10	1.220065
N4	C6	1.459695
N4	C10	1.352990
N4	C5	1.424314
C5	C7	1.343209
C5	C8	1.480781
C6	H22	1.090962
C6	H21	1.089989
C6	C9	1.520674
C7	C12	1.498787
C7	C11	1.497237
C8	C14	1.394958
C8	C13	1.396184
C9	H23	1.099671
C9	H24	1.092011
C10	C15	1.519014
C11	H26	1.093544
C11	H25	1.086925
C11	H27	1.092613
C12	H28	1.087274
C12	H30	1.092740
C12	H29	1.093039
C13	H31	1.083868
C13	C17	1.386623
C14	C18	1.387540
C14	H32	1.083100
C15	H33	1.083194
C15	H34	1.087298
C16	C20	1.510167
C16	H36	1.096965
C16	H35	1.099018
C17	H37	1.082589
C17	C19	1.388874
C18	H38	1.082618
C18	C19	1.387813
C19	H39	1.082518
C20	H42	1.091037
C20	H41	1.091766
C20	H40	1.090380

Solvation input


CPCM Dielectric	-0.02887798Eh
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	-1288.45068169	Eh
Nuclear Repulsion	1801.98226451	Eh
Electronic Energy	-3090.43294620	Eh
One Electron Energy	-5342.04532770	Eh
Two Electron Energy	2251.61238150	Eh
Potential Energy	-2572.42524967	Eh
Kinetic Energy	1283.97456798	Eh
Virial Ratio	2.00348614
Dispersion correction	-0.025622738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43145	10.13241	0.70096
y	-23.49310	21.38271	-2.11040
z	-16.12853	14.40701	-1.72153
μ [Debye]			7.14818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45068169	Eh
Final Single Point Energy	-1288.47630443
CPCM Dielectric	-0.02887798	Eh
Nuclear Repulsion	1801.98226451	Eh
Dispersion correction	-0.025622738	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License