clomeprop_CONF25_octanol

Title:	clomeprop_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377905
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
clomeprop_CONF25_octanol
Cl	-0.932502	1.692486	-0.595222
Cl	-5.821309	-0.516916	0.205809
O	0.014736	-0.947505	0.191184
O	2.793412	-0.713300	-1.985143
N	2.440777	-0.074896	0.175574
C	0.664363	-1.185184	-1.059050
C	-1.337590	-0.843118	0.163954
C	2.081577	-0.623708	-1.000394
C	0.691147	-2.667196	-1.385974
C	-3.337605	0.517451	-0.206120
C	-1.950470	0.355101	-0.191634
C	-2.125270	-1.920179	0.534234
C	3.671540	0.464070	0.566153
C	-4.088925	-0.596582	0.172043
C	-3.501478	-1.795838	0.543485
C	-3.940866	1.827464	-0.603880
C	3.758129	0.915681	1.885464
C	4.788895	0.568051	-0.262634
C	4.935105	1.456885	2.370489
C	5.963645	1.113139	0.239691
C	6.050345	1.559157	1.549260
H	0.148484	-0.647139	-1.861953
H	1.174102	-2.833986	-2.347079
H	-0.322990	-3.060031	-1.462051
H	1.227206	-3.233860	-0.623886
H	1.726050	-0.070885	0.889094
H	-1.659588	-2.850844	0.830468
H	-4.115318	-2.636111	0.836587
H	-5.026038	1.792416	-0.614833
H	-3.611462	2.123243	-1.600451
H	-3.644035	2.620428	0.084010
H	2.895838	0.838043	2.537909
H	4.757855	0.232513	-1.286180
H	4.978282	1.798005	3.396698
H	6.823661	1.186701	-0.413612
H	6.972753	1.980555	1.926276

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	C11	1.728508
Cl2	C14	1.734543
O3	C7	1.356622
O3	C6	1.428843
O4	C8	1.218387
N5	C13	1.399219
N5	H26	1.009931
N5	C8	1.346521
C6	C9	1.517879
C6	H22	1.095571
C6	C8	1.525513
C7	C12	1.384777
C7	C11	1.392047
C9	H25	1.090525
C9	H23	1.088479
C9	H24	1.090221
C10	C14	1.395908
C10	C11	1.396679
C10	C16	1.496085
C12	H27	1.082013
C12	C15	1.381845
C13	C18	1.395056
C13	C17	1.397151
C14	C15	1.386102
C15	H28	1.081095
C16	H30	1.090480
C16	H29	1.085793
C16	H31	1.090914
C17	C19	1.383266
C17	H32	1.084093
C18	C20	1.389060
C18	H33	1.077588
C19	H34	1.082281
C19	C21	1.388754
C20	C21	1.386153
C20	H35	1.082517
C21	H36	1.081921

Solvation input


CPCM Dielectric	-0.02129072Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-1744.46370557	Eh
Nuclear Repulsion	1857.82526689	Eh
Electronic Energy	-3602.28897246	Eh
One Electron Energy	-6083.57976956	Eh
Two Electron Energy	2481.29079711	Eh
Potential Energy	-3484.00371152	Eh
Kinetic Energy	1739.54000595	Eh
Virial Ratio	2.00283046
Dispersion correction	-0.017185830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.67922	-21.65567	-0.97644
y	-4.22858	3.86549	-0.36309
z	0.76791	0.38003	1.14794
μ [Debye]			3.94022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1744.46370557	Eh
Final Single Point Energy	-1744.4808914
CPCM Dielectric	-0.02129072	Eh
Nuclear Repulsion	1857.82526689	Eh
Dispersion correction	-0.017185830	Eh

Report data

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