alachlor_CONF35_water

Title:	alachlor_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369044
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_CONF35_water
Cl	-0.852366	3.124426	-1.996884
O	2.177191	0.036978	2.066759
O	1.490780	2.236096	-0.582413
N	0.811621	0.184526	0.100538
C	-0.191917	-0.835137	0.072846
C	-0.151182	-1.788764	-0.948405
C	-1.176291	-0.864020	1.074009
C	0.897655	-1.794097	-2.028767
C	-1.199876	0.176054	2.166987
C	-1.124176	-2.786464	-0.960979
C	-2.127992	-1.876066	1.020301
C	-2.102321	-2.830838	0.013339
C	2.100459	-0.152123	0.683938
C	0.642346	1.365019	-0.551999
C	1.885615	-2.948213	-1.874948
C	-2.441787	0.178841	3.042874
C	-0.690344	1.512403	-1.270414
C	2.261635	1.387583	2.476078
H	0.398448	-1.882745	-2.996358
H	1.445101	-0.851930	-2.055010
H	-1.084322	1.168986	1.725383
H	-0.321311	0.037981	2.800345
H	-1.111686	-3.528047	-1.750991
H	-2.906153	-1.928302	1.769435
H	2.880593	0.407309	0.161287
H	2.272336	-1.214187	0.517549
H	-2.855816	-3.607592	-0.009393
H	1.379545	-3.913391	-1.910392
H	2.425214	-2.890660	-0.929326
H	2.621859	-2.930651	-2.678944
H	-2.554874	-0.748007	3.605788
H	-3.351188	0.331514	2.460414
H	-2.376334	0.990009	3.767622
H	-1.529170	1.366482	-0.591958
H	-0.773796	0.774440	-2.068417
H	2.440982	1.389108	3.550209
H	1.339475	1.943693	2.286965
H	3.090791	1.907547	1.986251

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	1.775564
O2	C18	1.413792
O2	C13	1.397799
O3	C14	1.216364
N4	C14	1.359420
N4	C13	1.454232
N4	C5	1.430933
C5	C6	1.397862
C5	C7	1.404334
C6	C8	1.505746
C6	C10	1.393657
C7	C11	1.390272
C7	C9	1.508944
C8	H20	1.089984
C8	H19	1.092382
C8	C15	1.526993
C9	H22	1.091826
C9	H21	1.092832
C9	C16	1.519713
C10	H23	1.083614
C10	C12	1.381315
C11	H24	1.081418
C11	C12	1.387884
C12	H27	1.082413
C13	H26	1.088672
C13	H25	1.093040
C14	C17	1.521152
C15	H28	1.090381
C15	H29	1.090266
C15	H30	1.090309
C16	H33	1.089742
C16	H32	1.090678
C16	H31	1.090279
C17	H35	1.090120
C17	H34	1.088680
C18	H38	1.094437
C18	H36	1.089002
C18	H37	1.093344

Solvation input


CPCM Dielectric	-0.03210486Eh
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	-1211.03445867	Eh
Nuclear Repulsion	1546.26695315	Eh
Electronic Energy	-2757.30141182	Eh
One Electron Energy	-4727.69090795	Eh
Two Electron Energy	1970.38949613	Eh
Potential Energy	-2417.96077466	Eh
Kinetic Energy	1206.92631598	Eh
Virial Ratio	2.00340381
Dispersion correction	-0.021052026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52992	-3.40685	-0.87693
y	-16.60321	14.58621	-2.01700
z	11.80616	-11.59740	0.20875
μ [Debye]			5.61551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03445867	Eh
Final Single Point Energy	-1211.0555107
CPCM Dielectric	-0.03210486	Eh
Nuclear Repulsion	1546.26695315	Eh
Dispersion correction	-0.021052026	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License