alachlor_CONF17_octanol

Title:	alachlor_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369072
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_CONF17_octanol
Cl	-1.673460	2.185696	-1.186977
O	2.665178	-0.324110	1.595107
O	1.564372	2.536951	-0.169432
N	0.743285	0.524295	0.473550
C	-0.134648	-0.582403	0.256286
C	0.256652	-1.637854	-0.576799
C	-1.351561	-0.605598	0.956958
C	1.559377	-1.648108	-1.337505
C	-1.747828	0.506982	1.896144
C	-0.603385	-2.727216	-0.700704
C	-2.177811	-1.712759	0.797903
C	-1.807191	-2.766143	-0.021805
C	1.535117	0.485213	1.694085
C	0.831861	1.584831	-0.370112
C	1.398108	-1.946781	-2.824700
C	-3.237390	0.823164	1.924162
C	-0.046816	1.564998	-1.607857
C	3.767912	0.269834	0.943315
H	2.075507	-0.695931	-1.231390
H	2.221143	-2.395555	-0.890237
H	-1.204411	1.417911	1.647891
H	-1.423807	0.239562	2.907749
H	-0.321954	-3.561537	-1.331176
H	-3.122048	-1.761391	1.324445
H	0.917916	0.051063	2.480016
H	1.788618	1.508294	1.983187
H	-2.460091	-3.623307	-0.127459
H	2.365643	-1.895286	-3.325697
H	0.737706	-1.224352	-3.307437
H	0.993112	-2.941689	-3.009853
H	-3.832315	0.012620	2.345027
H	-3.619375	1.035463	0.925190
H	-3.417585	1.703723	2.541660
H	-0.171534	0.582189	-2.053238
H	0.378775	2.238819	-2.347184
H	4.601763	-0.427462	1.019148
H	4.061405	1.211909	1.417973
H	3.587021	0.461474	-0.118146

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	1.791194
O2	C18	1.411958
O2	C13	1.393499
O3	C14	1.217940
N4	C14	1.358068
N4	C13	1.455414
N4	C5	1.429248
C5	C7	1.404406
C5	C6	1.400401
C6	C10	1.393458
C6	C8	1.508599
C7	C11	1.390609
C7	C9	1.508951
C8	H19	1.088252
C8	H20	1.093920
C8	C15	1.525438
C9	H21	1.089368
C9	H22	1.095376
C9	C16	1.523007
C10	C12	1.382595
C10	H23	1.082954
C11	C12	1.385243
C11	H24	1.082218
C12	H27	1.082669
C13	H25	1.089546
C13	H26	1.092949
C14	C17	1.518051
C15	H28	1.090767
C15	H29	1.091361
C15	H30	1.090021
C16	H31	1.089975
C16	H33	1.090485
C16	H32	1.090380
C17	H35	1.087091
C17	H34	1.086201
C18	H37	1.094963
C18	H38	1.093685
C18	H36	1.089624

Solvation input


CPCM Dielectric	-0.02429828Eh
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	-1211.03988230	Eh
Nuclear Repulsion	1577.00829667	Eh
Electronic Energy	-2788.04817897	Eh
One Electron Energy	-4789.60309198	Eh
Two Electron Energy	2001.55491301	Eh
Potential Energy	-2417.96641640	Eh
Kinetic Energy	1206.92653410	Eh
Virial Ratio	2.00340812
Dispersion correction	-0.022182177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.09302	-6.18595	-0.09293
y	-11.19513	9.82650	-1.36862
z	2.37712	-2.63216	-0.25504
μ [Debye]			3.54652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.0398823	Eh
Final Single Point Energy	-1211.06206448
CPCM Dielectric	-0.02429828	Eh
Nuclear Repulsion	1577.00829667	Eh
Dispersion correction	-0.022182177	Eh

Report data

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