alachlor_CONF18_octanol

Title:	alachlor_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369071
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_CONF18_octanol
Cl	-0.469534	1.674879	-2.645635
O	2.189557	-0.003104	2.225391
O	1.502250	2.479575	-0.176427
N	0.859743	0.355329	0.279195
C	-0.134001	-0.670677	0.264500
C	-0.074410	-1.640237	-0.748565
C	-1.090990	-0.730844	1.284502
C	0.968451	-1.596166	-1.838052
C	-1.208931	0.302610	2.374743
C	-0.996005	-2.681642	-0.714190
C	-1.992760	-1.792576	1.276970
C	-1.944935	-2.761662	0.291768
C	2.154862	-0.014697	0.833101
C	0.657446	1.603262	-0.214322
C	0.442269	-1.942469	-3.225390
C	-2.548759	1.033740	2.358552
C	-0.679298	1.880326	-0.877106
C	2.387155	1.267325	2.808993
H	1.429649	-0.610285	-1.879140
H	1.776125	-2.288472	-1.579494
H	-0.408868	1.036601	2.308825
H	-1.083434	-0.192240	3.341530
H	-0.970531	-3.447496	-1.478911
H	-2.735645	-1.863468	2.062732
H	2.921315	0.631480	0.397906
H	2.362817	-1.040656	0.530890
H	-2.647890	-3.584989	0.307211
H	0.111873	-2.978237	-3.302101
H	1.228779	-1.801789	-3.967664
H	-0.394637	-1.302066	-3.504004
H	-2.589031	1.769479	3.162879
H	-3.388846	0.352513	2.497106
H	-2.703913	1.564315	1.418081
H	-0.958201	2.915388	-0.695185
H	-1.490842	1.230647	-0.567387
H	2.467848	1.119643	3.885291
H	1.559615	1.957522	2.626126
H	3.310486	1.736559	2.455035

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	1.792737
O2	C18	1.411958
O2	C13	1.392770
O3	C14	1.217807
N4	C5	1.428437
N4	C14	1.357137
N4	C13	1.456387
C5	C6	1.403531
C5	C7	1.399947
C6	C8	1.508802
C6	C10	1.391058
C7	C9	1.506839
C7	C11	1.393026
C8	H20	1.094750
C8	C15	1.523647
C8	H19	1.089198
C9	C16	1.526418
C9	H21	1.087745
C9	H22	1.093299
C10	H23	1.082580
C10	C12	1.385216
C11	H24	1.083663
C11	C12	1.382765
C12	H27	1.082706
C13	H26	1.089573
C13	H25	1.092881
C14	C17	1.517541
C15	H29	1.090578
C15	H28	1.089891
C15	H30	1.090025
C16	H33	1.090903
C16	H31	1.090814
C16	H32	1.090419
C17	H34	1.087307
C17	H35	1.084718
C18	H38	1.094535
C18	H36	1.089375
C18	H37	1.092993

Solvation input


CPCM Dielectric	-0.02460024Eh
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	-1211.04019155	Eh
Nuclear Repulsion	1571.31827547	Eh
Electronic Energy	-2782.35846702	Eh
One Electron Energy	-4778.14852973	Eh
Two Electron Energy	1995.79006271	Eh
Potential Energy	-2417.97784492	Eh
Kinetic Energy	1206.93765338	Eh
Virial Ratio	2.00339913
Dispersion correction	-0.022164777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60254	0.66694	-0.93560
y	-7.10545	6.09342	-1.01203
z	11.26665	-10.51842	0.74823
μ [Debye]			3.98617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04019155	Eh
Final Single Point Energy	-1211.06235632
CPCM Dielectric	-0.02460024	Eh
Nuclear Repulsion	1571.31827547	Eh
Dispersion correction	-0.022164777	Eh

Report data

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