alachlor_CONF17_water

Title:	alachlor_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369053
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_water
Cl	-1.682460	2.147352	-1.184085
O	2.661904	-0.329381	1.602075
O	1.549564	2.547575	-0.160613
N	0.745465	0.524543	0.473841
C	-0.131941	-0.583033	0.256538
C	0.260080	-1.638250	-0.575524
C	-1.348291	-0.604669	0.957520
C	1.562163	-1.648235	-1.336690
C	-1.742929	0.508101	1.896742
C	-0.600395	-2.727544	-0.699245
C	-2.175091	-1.711508	0.799081
C	-1.804541	-2.765565	-0.020404
C	1.530758	0.487167	1.698082
C	0.828732	1.583842	-0.368029
C	1.395559	-1.941210	-2.824389
C	-3.231466	0.828695	1.918315
C	-0.044843	1.558068	-1.608182
C	3.761313	0.265926	0.939767
H	2.080079	-0.697307	-1.229318
H	2.222098	-2.399172	-0.893727
H	-1.195315	1.417312	1.651966
H	-1.422729	0.237621	2.908240
H	-0.318469	-3.561317	-1.329953
H	-3.119001	-1.758955	1.326106
H	0.910197	0.057728	2.483203
H	1.790270	1.507969	1.987105
H	-2.457718	-3.622191	-0.125868
H	2.362131	-1.894692	-3.326679
H	0.739201	-1.211522	-3.301059
H	0.982357	-2.932356	-3.009709
H	-3.829921	0.015854	2.328372
H	-3.605051	1.048559	0.917926
H	-3.412580	1.704952	2.540777
H	-0.151156	0.575976	-2.059331
H	0.370019	2.243484	-2.342395
H	4.595933	-0.430868	1.007626
H	4.055208	1.207926	1.413758
H	3.568129	0.456636	-0.119760

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	1.791341
O2	C18	1.414829
O2	C13	1.398377
O3	C14	1.221229
N4	C14	1.355652
N4	C13	1.454939
N4	C5	1.429611
C5	C7	1.404048
C5	C6	1.399818
C6	C10	1.393659
C6	C8	1.508275
C7	C11	1.390609
C7	C9	1.508686
C8	H19	1.088131
C8	H20	1.093452
C8	C15	1.525398
C9	H21	1.089248
C9	H22	1.094904
C9	C16	1.522822
C10	C12	1.382837
C10	H23	1.082798
C11	C12	1.385604
C11	H24	1.082115
C12	H27	1.082391
C13	H25	1.089004
C13	H26	1.092208
C14	C17	1.517161
C15	H28	1.090285
C15	H29	1.091084
C15	H30	1.089702
C16	H31	1.089498
C16	H33	1.089994
C16	H32	1.090268
C17	H35	1.086726
C17	H34	1.085975
C18	H37	1.094717
C18	H38	1.093749
C18	H36	1.089366

Solvation input


CPCM Dielectric	-0.02977941Eh
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	-1211.03143613	Eh
Nuclear Repulsion	1578.65871721	Eh
Electronic Energy	-2789.69015335	Eh
One Electron Energy	-4792.94907277	Eh
Two Electron Energy	2003.25891943	Eh
Potential Energy	-2417.95790299	Eh
Kinetic Energy	1206.92646685	Eh
Virial Ratio	2.00340118
Dispersion correction	-0.022210368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.13640	-6.25544	-0.11903
y	-11.03878	9.59954	-1.43924
z	2.32672	-2.61811	-0.29140
μ [Debye]			3.74473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03143613	Eh
Final Single Point Energy	-1211.0536465
CPCM Dielectric	-0.02977941	Eh
Nuclear Repulsion	1578.65871721	Eh
Dispersion correction	-0.022210368	Eh

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