alachlor_CONF23_water

Title:	alachlor_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369050
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_CONF23_water
Cl	-1.720588	2.192148	-1.146944
O	2.680712	-0.294231	1.575586
O	1.506264	2.574679	-0.167774
N	0.742074	0.534724	0.463306
C	-0.133379	-0.575383	0.245725
C	0.256638	-1.615336	-0.610144
C	-1.345689	-0.604784	0.948733
C	1.581273	-1.596913	-1.334838
C	-1.732522	0.490960	1.910903
C	-0.614552	-2.690210	-0.764048
C	-2.179189	-1.705146	0.768385
C	-1.818716	-2.735805	-0.081429
C	1.538382	0.504937	1.679955
C	0.795349	1.602986	-0.370329
C	1.607077	-2.351273	-2.656452
C	-3.221825	0.804738	1.959372
C	-0.099500	1.576104	-1.596149
C	3.746273	0.294098	0.854702
H	1.892817	-0.569699	-1.524042
H	2.346510	-2.011165	-0.671835
H	-1.192163	1.406558	1.673193
H	-1.396833	0.205557	2.913323
H	-0.352333	-3.509008	-1.420404
H	-3.121439	-1.760487	1.297425
H	0.931947	0.064940	2.470275
H	1.785544	1.529440	1.967427
H	-2.479574	-3.582949	-0.212301
H	1.477247	-3.425900	-2.531881
H	2.569466	-2.201879	-3.145670
H	0.831823	-1.995298	-3.336359
H	-3.396507	1.670950	2.597552
H	-3.810804	-0.016419	2.366717
H	-3.611820	1.038020	0.968370
H	-0.228330	0.592023	-2.037231
H	0.311876	2.250238	-2.342776
H	3.513584	0.438663	-0.203664
H	4.595457	-0.384549	0.921514
H	4.038096	1.258379	1.282608

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	1.791430
O2	C18	1.414647
O2	C13	1.398027
O3	C14	1.220908
N4	C14	1.356086
N4	C13	1.454383
N4	C5	1.430418
C5	C7	1.401706
C5	C6	1.402187
C6	C10	1.392125
C6	C8	1.510026
C7	C11	1.392137
C7	C9	1.508664
C8	H19	1.089966
C8	H20	1.093968
C8	C15	1.521969
C9	H21	1.089410
C9	H22	1.094983
C9	C16	1.522770
C10	C12	1.384940
C10	H23	1.081662
C11	C12	1.383612
C11	H24	1.082026
C12	H27	1.082365
C13	H25	1.089021
C13	H26	1.092399
C14	C17	1.517930
C15	H29	1.089883
C15	H30	1.090876
C15	H28	1.089586
C16	H32	1.089553
C16	H31	1.090005
C16	H33	1.090230
C17	H35	1.086802
C17	H34	1.086078
C18	H38	1.094578
C18	H36	1.093244
C18	H37	1.089100

Solvation input


CPCM Dielectric	-0.02917356Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.03150302	Eh
Nuclear Repulsion	1575.99610338	Eh
Electronic Energy	-2787.02760641	Eh
One Electron Energy	-4787.59992148	Eh
Two Electron Energy	2000.57231507	Eh
Potential Energy	-2417.95739306	Eh
Kinetic Energy	1206.92589003	Eh
Virial Ratio	2.00340171
Dispersion correction	-0.022092037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68160	-6.79668	-0.11508
y	-11.95418	10.49015	-1.46404
z	2.47596	-2.79321	-0.31725
μ [Debye]			3.81888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03150302	Eh
Final Single Point Energy	-1211.05359506
CPCM Dielectric	-0.02917356	Eh
Nuclear Repulsion	1575.99610338	Eh
Dispersion correction	-0.022092037	Eh

Report data

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