alachlor_CONF1_octanol

Title:	alachlor_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369078
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
alachlor_CONF1_octanol
Cl	-1.765273	2.272192	-1.318787
O	2.542153	-0.255832	1.478615
O	1.484983	2.599862	-0.282168
N	0.631675	0.587894	0.320635
C	-0.271883	-0.490620	0.066378
C	0.085527	-1.514567	-0.820472
C	-1.504867	-0.501728	0.734171
C	1.407537	-1.570311	-1.540411
C	-1.918384	0.556373	1.724434
C	-0.828818	-2.540023	-1.047758
C	-2.384561	-1.549410	0.480292
C	-2.055451	-2.559155	-0.407707
C	1.399945	0.537549	1.555287
C	0.740784	1.662027	-0.505090
C	2.315381	-2.673536	-1.002650
C	-2.008013	0.019741	3.151201
C	-0.130396	1.680847	-1.748899
C	3.634634	0.322819	0.796988
H	1.219926	-1.751300	-2.601856
H	1.928332	-0.615279	-1.487068
H	-2.896976	0.944111	1.431931
H	-1.241073	1.409415	1.697801
H	-0.573342	-3.329715	-1.744770
H	-3.347899	-1.563433	0.976721
H	0.773435	0.084778	2.321728
H	1.635472	1.559638	1.863012
H	-2.758050	-3.358941	-0.604712
H	1.864508	-3.658584	-1.131422
H	2.520983	-2.539316	0.058754
H	3.269663	-2.677494	-1.531369
H	-2.298717	0.813359	3.840827
H	-1.054561	-0.384137	3.494568
H	-2.749755	-0.775513	3.234874
H	-0.243408	0.714012	-2.230868
H	0.296307	2.383871	-2.459809
H	3.455293	0.441805	-0.275372
H	4.484636	-0.347426	0.921757
H	3.902238	1.299752	1.213193

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	C17	1.790952
O2	C18	1.411725
O2	C13	1.392828
O3	C14	1.217810
N4	C14	1.359223
N4	C13	1.455039
N4	C5	1.429775
C5	C7	1.402255
C5	C6	1.400968
C6	C10	1.392568
C6	C8	1.506363
C7	C11	1.391386
C7	C9	1.507048
C8	H20	1.089109
C8	H19	1.092987
C8	C15	1.526589
C9	H22	1.089560
C9	C16	1.526981
C9	H21	1.092493
C10	C12	1.383712
C10	H23	1.083839
C11	C12	1.384356
C11	H24	1.083817
C12	H27	1.082642
C13	H25	1.088553
C13	H26	1.093084
C14	C17	1.518674
C15	H28	1.090957
C15	H29	1.089434
C15	H30	1.090969
C16	H31	1.090836
C16	H32	1.090912
C16	H33	1.090693
C17	H35	1.087065
C17	H34	1.086202
C18	H38	1.095097
C18	H36	1.093744
C18	H37	1.089633

Solvation input


CPCM Dielectric	-0.02341621Eh
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	-1211.04154785	Eh
Nuclear Repulsion	1580.36973773	Eh
Electronic Energy	-2791.41128558	Eh
One Electron Energy	-4796.34572136	Eh
Two Electron Energy	2004.93443578	Eh
Potential Energy	-2417.96999998	Eh
Kinetic Energy	1206.92845213	Eh
Virial Ratio	2.00340790
Dispersion correction	-0.022654227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.06752	-10.27683	-0.20931
y	-14.39282	13.05872	-1.33409
z	8.26994	-8.61034	-0.34040
μ [Debye]			3.53985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04154785	Eh
Final Single Point Energy	-1211.06420208
CPCM Dielectric	-0.02341621	Eh
Nuclear Repulsion	1580.36973773	Eh
Dispersion correction	-0.022654227	Eh

Report data

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