alachlor_CONF33_water

Title:	alachlor_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369045
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_CONF33_water
Cl	0.133080	1.521734	-2.686992
O	2.634929	-0.167565	1.429353
O	1.094016	2.734675	0.189385
N	0.497949	0.597748	0.659089
C	-0.376278	-0.515273	0.444322
C	-0.007828	-1.542609	-0.427903
C	-1.575126	-0.548601	1.176388
C	1.288971	-1.527101	-1.197662
C	-1.941655	0.601576	2.082244
C	-0.879933	-2.624895	-0.557011
C	-2.411946	-1.644541	1.012787
C	-2.064509	-2.676017	0.152612
C	1.443590	0.481793	1.761754
C	0.385646	1.763371	-0.024411
C	1.190971	-2.085106	-2.611757
C	-3.188473	0.399556	2.927244
C	-0.667271	1.839028	-1.114549
C	3.553660	0.612896	0.690546
H	1.675097	-0.511618	-1.253878
H	2.035293	-2.099092	-0.639406
H	-2.073443	1.503709	1.475141
H	-1.102887	0.824097	2.746661
H	-0.627862	-3.440709	-1.221415
H	-3.345231	-1.703639	1.555906
H	0.975106	-0.127075	2.533725
H	1.630497	1.476991	2.173150
H	-2.726312	-3.524581	0.036213
H	0.420283	-1.573864	-3.188882
H	0.971660	-3.152082	-2.628018
H	2.139841	-1.946730	-3.129744
H	-4.085211	0.280448	2.318852
H	-3.342852	1.268709	3.565817
H	-3.102562	-0.473334	3.575425
H	-1.065371	2.849931	-1.146619
H	-1.486027	1.133880	-1.013006
H	3.206105	0.831087	-0.322117
H	4.475215	0.038283	0.612382
H	3.777583	1.557885	1.193403

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	1.792711
O2	C18	1.413868
O2	C13	1.396941
O3	C14	1.221036
N4	C14	1.355899
N4	C13	1.457241
N4	C5	1.431507
C5	C7	1.405086
C5	C6	1.397122
C6	C10	1.395915
C6	C8	1.508130
C7	C11	1.388567
C7	C9	1.509247
C8	H19	1.087869
C8	H20	1.093536
C8	C15	1.523364
C9	C16	1.519668
C9	H22	1.092931
C9	H21	1.095347
C10	C12	1.381810
C10	H23	1.081908
C11	C12	1.387284
C11	H24	1.081430
C12	H27	1.082401
C13	H26	1.092978
C13	H25	1.089099
C14	C17	1.517484
C15	H30	1.089868
C15	H28	1.090138
C15	H29	1.089403
C16	H33	1.090622
C16	H32	1.089511
C16	H31	1.090168
C17	H34	1.086939
C17	H35	1.085314
C18	H37	1.088831
C18	H38	1.093623
C18	H36	1.092652

Solvation input


CPCM Dielectric	-0.02952447Eh
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	-1211.03228315	Eh
Nuclear Repulsion	1569.83342671	Eh
Electronic Energy	-2780.86570986	Eh
One Electron Energy	-4775.27596708	Eh
Two Electron Energy	1994.41025722	Eh
Potential Energy	-2417.95478064	Eh
Kinetic Energy	1206.92249749	Eh
Virial Ratio	2.00340518
Dispersion correction	-0.021981279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.09862	0.69581	-1.40281
y	-8.81439	7.85168	-0.96271
z	10.49504	-9.77020	0.72484
μ [Debye]			4.70067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03228315	Eh
Final Single Point Energy	-1211.05426442
CPCM Dielectric	-0.02952447	Eh
Nuclear Repulsion	1569.83342671	Eh
Dispersion correction	-0.021981279	Eh

Report data

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