pethoxamid_CONF425_octanol

Title:	pethoxamid_CONF425_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367075
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_CONF425_octanol
Cl	-0.864850	3.818186	-0.054976
O	-2.978881	-0.879220	0.517572
O	-1.372614	1.604693	1.957727
N	-0.213090	0.139811	0.681242
C	0.640568	-0.148533	-0.424223
C	-0.756458	-1.019130	1.383380
C	0.266495	0.126982	-1.684082
C	1.917080	-0.798557	-0.045452
C	-1.862180	-1.724325	0.630300
C	-0.539366	1.386960	1.095837
C	-1.072443	0.691780	-2.041651
C	1.172484	-0.048059	-2.864857
C	2.345025	-1.969236	-0.672195
C	2.692159	-0.278313	0.992530
C	0.252837	2.546993	0.517507
C	-4.145267	-1.517184	0.040395
C	3.530315	-2.584925	-0.296351
C	3.877731	-0.891935	1.367821
C	4.302680	-2.046580	0.723280
C	-4.063998	-1.986004	-1.399661
H	-1.101104	-0.713758	2.369616
H	0.053138	-1.736115	1.536378
H	-1.492858	-2.046674	-0.351799
H	-2.115297	-2.637658	1.187910
H	-1.802533	0.657677	-1.238682
H	-0.978699	1.729292	-2.370862
H	-1.482717	0.141242	-2.891281
H	2.217624	-0.193190	-2.601818
H	0.857477	-0.897617	-3.475851
H	1.108567	0.832515	-3.508502
H	1.737071	-2.413403	-1.450494
H	2.373422	0.618519	1.510503
H	0.845825	2.975361	1.326096
H	0.918686	2.293594	-0.299435
H	-4.946794	-0.782699	0.140935
H	-4.403962	-2.365056	0.689641
H	3.843341	-3.494205	-0.793654
H	4.470645	-0.468081	2.168300
H	5.225158	-2.528512	1.020982
H	-3.806094	-1.167596	-2.073937
H	-5.037155	-2.372753	-1.706383
H	-3.339834	-2.789126	-1.541675

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	1.786867
O2	C16	1.412499
O2	C9	1.404967
O3	C10	1.218427
N4	C10	1.354151
N4	C6	1.459928
N4	C5	1.426158
C5	C7	1.342790
C5	C8	1.481716
C6	H22	1.092209
C6	C9	1.512300
C6	H21	1.088437
C7	C12	1.498561
C7	C11	1.496532
C8	C14	1.395997
C8	C13	1.395146
C9	H24	1.099625
C9	H23	1.097646
C10	C15	1.519121
C11	H26	1.092520
C11	H25	1.085796
C11	H27	1.092377
C12	H28	1.087460
C12	H30	1.092600
C12	H29	1.092837
C13	C17	1.387532
C13	H31	1.082886
C14	H32	1.083604
C14	C18	1.386707
C15	H34	1.083956
C15	H33	1.090390
C16	H36	1.098786
C16	C20	1.516627
C16	H35	1.091798
C17	H37	1.082629
C17	C19	1.387808
C18	H38	1.082574
C18	C19	1.388964
C19	H39	1.082520
C20	H40	1.091309
C20	H41	1.091186
C20	H42	1.090682

Solvation input


CPCM Dielectric	-0.03370480Eh
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	-1288.44991491	Eh
Nuclear Repulsion	1772.96394021	Eh
Electronic Energy	-3061.41385512	Eh
One Electron Energy	-5284.57375717	Eh
Two Electron Energy	2223.15990205	Eh
Potential Energy	-2572.42619962	Eh
Kinetic Energy	1283.97628471	Eh
Virial Ratio	2.00348420
Dispersion correction	-0.023751783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85392	6.48329	1.62936
y	-21.93434	19.58197	-2.35237
z	-11.64498	10.08187	-1.56310
μ [Debye]			8.28788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.44991491	Eh
Final Single Point Energy	-1288.47366669
CPCM Dielectric	-0.0337048	Eh
Nuclear Repulsion	1772.96394021	Eh
Dispersion correction	-0.023751783	Eh

Report data

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