pethoxamid_CONF572_octanol

Title:	pethoxamid_CONF572_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367055
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_CONF572_octanol
Cl	-0.173245	4.178731	-0.153504
O	-2.986136	-1.993488	0.619847
O	-1.352702	2.000032	1.645194
N	-0.249255	0.435128	0.450278
C	0.700524	0.062534	-0.545518
C	-1.087876	-0.636161	0.970926
C	0.564543	0.462281	-1.820104
C	1.786717	-0.808944	-0.042176
C	-2.293435	-0.896368	0.082975
C	-0.432067	1.696747	0.906768
C	-0.603997	1.255913	-2.315959
C	1.597579	0.200610	-2.873433
C	2.120534	-1.996113	-0.694091
C	2.464466	-0.481254	1.133385
C	0.614442	2.735490	0.544231
C	-4.093565	-2.382718	-0.163347
C	3.127417	-2.815870	-0.205925
C	3.473432	-1.298082	1.620245
C	3.811038	-2.467062	0.950484
C	-4.781367	-3.555203	0.494238
H	-1.406650	-0.391472	1.983313
H	-0.479826	-1.540807	1.032271
H	-2.934765	-0.004983	0.041320
H	-1.963050	-1.107465	-0.944153
H	-0.302214	2.275498	-2.565648
H	-0.976837	0.813565	-3.242967
H	-1.437747	1.315060	-1.620551
H	1.244164	-0.544223	-3.590751
H	1.777400	1.115033	-3.443763
H	2.552324	-0.139309	-2.479436
H	1.575579	-2.290439	-1.582312
H	2.207205	0.422620	1.672890
H	1.102597	3.047155	1.467910
H	1.375452	2.400079	-0.151212
H	-3.766534	-2.656345	-1.176300
H	-4.797421	-1.546366	-0.274108
H	3.369355	-3.734998	-0.724247
H	3.996035	-1.021884	2.527186
H	4.595586	-3.106585	1.333926
H	-5.629171	-3.872927	-0.113450
H	-5.160179	-3.294756	1.483450
H	-4.108454	-4.407736	0.596665

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	1.786121
O2	C9	1.404186
O2	C16	1.411131
O3	C10	1.218533
N4	C6	1.456715
N4	C10	1.354063
N4	C5	1.425663
C5	C7	1.342705
C5	C8	1.480757
C6	C9	1.519716
C6	H21	1.089228
C6	H22	1.091729
C7	C12	1.498378
C7	C11	1.497067
C8	C14	1.395947
C8	C13	1.394918
C9	H23	1.098912
C9	H24	1.099413
C10	C15	1.518421
C11	H26	1.092715
C11	H25	1.092232
C11	H27	1.087304
C12	H29	1.092603
C12	H30	1.087344
C12	H28	1.092805
C13	C17	1.387127
C13	H31	1.082839
C14	H32	1.083622
C14	C18	1.386453
C15	H34	1.084102
C15	H33	1.090235
C16	C20	1.510037
C16	H35	1.099043
C16	H36	1.098711
C17	H37	1.082584
C17	C19	1.387907
C18	H38	1.082562
C18	C19	1.388910
C19	H39	1.082374
C20	H41	1.090812
C20	H42	1.090924
C20	H40	1.090415

Solvation input


CPCM Dielectric	-0.02969732Eh
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	-1288.45195523	Eh
Nuclear Repulsion	1732.59337978	Eh
Electronic Energy	-3021.04533501	Eh
One Electron Energy	-5203.15686766	Eh
Two Electron Energy	2182.11153266	Eh
Potential Energy	-2572.42810904	Eh
Kinetic Energy	1283.97615381	Eh
Virial Ratio	2.00348589
Dispersion correction	-0.022019392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.13320	9.55897	1.42577
y	-23.05640	21.53300	-1.52341
z	-9.16876	7.37548	-1.79328
μ [Debye]			6.99316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1288.45195523	Eh
Final Single Point Energy	-1288.47397462
CPCM Dielectric	-0.02969732	Eh
Nuclear Repulsion	1732.59337978	Eh
Dispersion correction	-0.022019392	Eh

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