pethoxamid_CONF462_octanol

Title:	pethoxamid_CONF462_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367072
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_CONF462_octanol
Cl	-0.837971	3.874299	-0.021258
O	-2.931103	-0.887518	0.223620
O	-1.454775	1.611673	1.893896
N	-0.228191	0.166955	0.655897
C	0.668181	-0.105685	-0.418723
C	-0.808944	-1.002621	1.307934
C	0.359201	0.212260	-1.686222
C	1.911563	-0.795235	-0.002259
C	-1.826896	-1.724667	0.453676
C	-0.579820	1.407656	1.070582
C	-0.946797	0.820381	-2.091039
C	1.315288	0.045865	-2.828099
C	2.653103	-0.315238	1.078691
C	2.339158	-1.961234	-0.637339
C	0.243693	2.575553	0.555276
C	-3.807739	-1.346286	-0.783174
C	3.808156	-0.963542	1.488757
C	3.494014	-2.611687	-0.226680
C	4.234218	-2.113426	0.836222
C	-4.593369	-2.585642	-0.399654
H	-1.252656	-0.701258	2.254676
H	-0.006012	-1.705086	1.542192
H	-1.368298	-2.039443	-0.494874
H	-2.112022	-2.641824	0.985304
H	-1.334886	0.296394	-2.968135
H	-1.711518	0.793449	-1.320097
H	-0.810410	1.860695	-2.396680
H	1.006755	-0.777678	-3.476878
H	1.304360	0.945075	-3.448510
H	2.342736	-0.135215	-2.521561
H	2.330093	0.576953	1.602080
H	1.755291	-2.373440	-1.450907
H	0.811129	2.974428	1.396582
H	0.936640	2.337144	-0.243205
H	-3.254541	-1.532578	-1.714328
H	-4.494723	-0.520770	-0.980280
H	4.375905	-0.570936	2.322704
H	3.807825	-3.516875	-0.730877
H	5.133092	-2.622034	1.160430
H	-5.146157	-2.432283	0.528583
H	-3.956619	-3.463226	-0.278251
H	-5.316176	-2.816135	-1.183669

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	1.785813
O2	C9	1.404641
O2	C16	1.411592
O3	C10	1.218612
N4	C10	1.354602
N4	C6	1.459566
N4	C5	1.425701
C5	C7	1.342800
C5	C8	1.481526
C6	H22	1.092261
C6	C9	1.512393
C6	H21	1.088127
C7	C12	1.498557
C7	C11	1.496435
C8	C13	1.395970
C8	C14	1.394890
C9	H24	1.097771
C9	H23	1.099610
C10	C15	1.519111
C11	H25	1.092919
C11	H27	1.092827
C11	H26	1.086221
C12	H30	1.087384
C12	H29	1.092524
C12	H28	1.092854
C13	H31	1.083640
C13	C17	1.386578
C14	C18	1.387596
C14	H32	1.082916
C15	H34	1.083783
C15	H33	1.090358
C16	H35	1.098991
C16	C20	1.516676
C16	H36	1.091913
C17	H37	1.082565
C17	C19	1.389087
C18	H38	1.082616
C18	C19	1.387778
C19	H39	1.082482
C20	H41	1.091028
C20	H42	1.090989
C20	H40	1.091200

Solvation input


CPCM Dielectric	-0.03343172Eh
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	-1288.45041001	Eh
Nuclear Repulsion	1770.02219232	Eh
Electronic Energy	-3058.47260233	Eh
One Electron Energy	-5278.56524407	Eh
Two Electron Energy	2220.09264174	Eh
Potential Energy	-2572.42996491	Eh
Kinetic Energy	1283.97955490	Eh
Virial Ratio	2.00348203
Dispersion correction	-0.023656987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91960	6.71891	1.79931
y	-22.61948	20.36205	-2.25743
z	-10.86836	9.19728	-1.67107
μ [Debye]			8.47833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45041001	Eh
Final Single Point Energy	-1288.47406699
CPCM Dielectric	-0.03343172	Eh
Nuclear Repulsion	1770.02219232	Eh
Dispersion correction	-0.023656987	Eh

Report data

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