alachlor_CONF81_octanol

Title:	alachlor_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369060
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_CONF81_octanol
Cl	-0.913812	3.142906	-2.176952
O	1.780940	0.771096	2.044118
O	1.320212	2.325084	-0.535899
N	0.638903	0.265455	0.089787
C	-0.338199	-0.775123	0.029674
C	-0.205668	-1.762755	-0.955979
C	-1.394068	-0.796373	0.948763
C	0.924437	-1.775645	-1.950689
C	-1.567051	0.235628	2.030348
C	-1.151755	-2.781509	-1.003357
C	-2.320347	-1.832906	0.862859
C	-2.201390	-2.819524	-0.100531
C	1.846283	0.052841	0.843667
C	0.488380	1.443917	-0.574459
C	2.028290	-2.759025	-1.567828
C	-1.206564	-0.309310	3.409821
C	-0.803049	1.566920	-1.368091
C	2.983281	0.698420	2.772108
H	0.524575	-2.057792	-2.927106
H	1.353307	-0.780879	-2.074316
H	-2.609941	0.561432	2.038021
H	-0.971994	1.124711	1.826487
H	-1.066836	-3.548492	-1.764427
H	-3.149536	-1.859839	1.560366
H	2.716571	0.361876	0.252286
H	1.937224	-1.020803	1.035647
H	-2.934351	-3.614515	-0.154732
H	2.481279	-2.504783	-0.609192
H	2.820010	-2.758564	-2.318132
H	1.644180	-3.777059	-1.492391
H	-1.850662	-1.143995	3.689442
H	-1.320750	0.464934	4.169736
H	-0.174988	-0.659896	3.444326
H	-1.673042	1.460796	-0.720833
H	-0.860828	0.790815	-2.131298
H	3.822433	1.140222	2.223199
H	3.251840	-0.331925	3.030825
H	2.845801	1.257409	3.696310

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	1.774896
O2	C13	1.400444
O2	C18	1.407436
O3	C14	1.212389
N4	C13	1.439203
N4	C14	1.361122
N4	C5	1.428686
C5	C7	1.400013
C5	C6	1.401604
C6	C10	1.391109
C6	C8	1.505573
C7	C11	1.392757
C7	C9	1.504917
C8	C15	1.527125
C8	H20	1.090308
C8	H19	1.092194
C9	H22	1.089092
C9	H21	1.092624
C9	C16	1.526386
C10	C12	1.385018
C10	H23	1.083837
C11	C12	1.384083
C11	H24	1.083880
C12	H27	1.082673
C13	H25	1.096647
C13	H26	1.094458
C14	C17	1.520780
C15	H28	1.090331
C15	H30	1.090699
C15	H29	1.090769
C16	H33	1.090069
C16	H32	1.090854
C16	H31	1.090756
C17	H35	1.090029
C17	H34	1.089538
C18	H36	1.095749
C18	H38	1.088815
C18	H37	1.095751

Solvation input


CPCM Dielectric	-0.02961733Eh
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	-1211.04322672	Eh
Nuclear Repulsion	1541.16889297	Eh
Electronic Energy	-2752.21211969	Eh
One Electron Energy	-4717.94726051	Eh
Two Electron Energy	1965.73514083	Eh
Potential Energy	-2417.98463850	Eh
Kinetic Energy	1206.94141178	Eh
Virial Ratio	2.00339852
Dispersion correction	-0.020603534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.77248	-8.07939	-0.30691
y	-20.55010	17.73241	-2.81769
z	14.82324	-14.31712	0.50613
μ [Debye]			7.31832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04322672	Eh
Final Single Point Energy	-1211.06383025
CPCM Dielectric	-0.02961733	Eh
Nuclear Repulsion	1541.16889297	Eh
Dispersion correction	-0.020603534	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License