alachlor_CONF24_water

Title:	alachlor_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369049
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_CONF24_water
Cl	-0.499192	1.398601	-2.682099
O	2.189904	0.102998	2.240738
O	1.602469	2.489892	-0.295318
N	0.885469	0.411899	0.263091
C	-0.138085	-0.586505	0.228995
C	-0.063396	-1.577411	-0.757555
C	-1.151092	-0.573241	1.199203
C	1.062600	-1.617660	-1.760914
C	-1.191874	0.482887	2.277395
C	-1.045986	-2.564917	-0.766654
C	-2.115940	-1.573744	1.142377
C	-2.062607	-2.560645	0.170759
C	2.161325	0.024905	0.845678
C	0.728934	1.636836	-0.297437
C	0.669897	-2.118450	-3.143468
C	-2.520843	0.628175	3.001293
C	-0.597127	1.932381	-0.974739
C	2.288287	1.416159	2.756670
H	1.509986	-0.629641	-1.863762
H	1.857233	-2.257662	-1.363288
H	-0.923541	1.455047	1.859633
H	-0.411826	0.260302	3.010149
H	-1.018347	-3.346847	-1.514091
H	-2.919867	-1.593275	1.865478
H	2.954037	0.623680	0.390819
H	2.340407	-1.020542	0.599580
H	-2.820587	-3.333028	0.147810
H	0.380068	-3.168850	-3.141423
H	1.514007	-2.020380	-3.826047
H	-0.159006	-1.542057	-3.554763
H	-2.463259	1.454180	3.709806
H	-2.787149	-0.263497	3.568734
H	-3.336549	0.843184	2.309811
H	-0.756540	3.007420	-0.975615
H	-1.456472	1.444257	-0.525440
H	2.406677	1.331010	3.835923
H	1.394519	2.014719	2.561406
H	3.158475	1.943441	2.353009

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	1.791533
O2	C18	1.414304
O2	C13	1.397536
O3	C14	1.220972
N4	C5	1.430257
N4	C14	1.356158
N4	C13	1.454985
C5	C6	1.400269
C5	C7	1.402734
C6	C8	1.508713
C6	C10	1.393102
C7	C11	1.391103
C7	C9	1.509824
C8	H20	1.095057
C8	H19	1.089456
C8	C15	1.521993
C9	H22	1.093136
C9	H21	1.091615
C9	C16	1.520295
C10	C12	1.382852
C10	H23	1.082054
C11	C12	1.385951
C11	H24	1.081460
C12	H27	1.082421
C13	H26	1.088850
C13	H25	1.092621
C14	C17	1.518065
C15	H28	1.089654
C15	H29	1.089979
C15	H30	1.090171
C16	H31	1.089766
C16	H33	1.090758
C16	H32	1.089948
C17	H34	1.086794
C17	H35	1.085637
C18	H38	1.094621
C18	H36	1.089061
C18	H37	1.093263

Solvation input


CPCM Dielectric	-0.02882103Eh
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	-1211.03181376	Eh
Nuclear Repulsion	1573.44754806	Eh
Electronic Energy	-2784.47936182	Eh
One Electron Energy	-4782.47620432	Eh
Two Electron Energy	1997.99684250	Eh
Potential Energy	-2417.96219188	Eh
Kinetic Energy	1206.93037812	Eh
Virial Ratio	2.00339824
Dispersion correction	-0.021966890	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10475	0.08965	-1.01510
y	-6.81139	5.93434	-0.87705
z	12.73016	-11.97373	0.75644
μ [Debye]			3.91456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03181376	Eh
Final Single Point Energy	-1211.05378065
CPCM Dielectric	-0.02882103	Eh
Nuclear Repulsion	1573.44754806	Eh
Dispersion correction	-0.021966890	Eh

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