acetochlor_CONF11_water

Title:	acetochlor_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369129
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
acetochlor_CONF11_water
Cl	0.702506	-1.587155	-2.472975
O	-2.325427	0.819620	0.866835
O	-1.346202	-2.468543	0.040365
N	-0.348586	-0.508321	0.589850
C	0.815065	0.324273	0.567904
C	0.959012	1.330128	-0.389353
C	1.782791	0.110040	1.562528
C	-0.064802	1.638871	-1.448508
C	-1.444704	-0.091303	1.455324
C	2.115964	2.111092	-0.345743
C	2.912017	0.916921	1.576138
C	3.081580	1.910987	0.622106
C	1.631740	-0.993892	2.566502
C	-0.379090	-1.723914	-0.008825
C	-0.735684	2.992092	-1.227460
C	0.852098	-2.158724	-0.781989
C	-3.227200	0.301013	-0.103576
C	-4.330082	-0.554187	0.486689
H	0.433509	1.647352	-2.420089
H	-0.818621	0.857224	-1.506259
H	-1.009948	0.428690	2.307876
H	-1.953133	-0.982052	1.827060
H	2.254148	2.887854	-1.088513
H	3.668313	0.759141	2.334921
H	3.971416	2.526899	0.635625
H	1.702126	-1.977715	2.096305
H	2.418607	-0.938616	3.316402
H	0.675719	-0.959246	3.089399
H	-0.015371	3.809035	-1.280946
H	-1.222383	3.044559	-0.254317
H	-1.493839	3.171810	-1.990356
H	0.881804	-3.244788	-0.803689
H	1.791427	-1.782836	-0.387858
H	-3.659799	1.177893	-0.587455
H	-2.692540	-0.250735	-0.883295
H	-5.021606	-0.841946	-0.305652
H	-3.956379	-1.473612	0.937199
H	-4.897150	-0.007941	1.240815

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	C16	1.791229
O2	C17	1.422619
O2	C9	1.397059
O3	C14	1.221555
N4	C9	1.457540
N4	C14	1.355363
N4	C5	1.431006
C5	C6	1.395996
C5	C7	1.404160
C6	C10	1.396547
C6	C8	1.505100
C7	C13	1.499815
C7	C11	1.387946
C8	C15	1.526484
C8	H20	1.087451
C8	H19	1.091950
C9	H22	1.090927
C9	H21	1.089151
C10	C12	1.381734
C10	H23	1.083587
C11	C12	1.388199
C11	H24	1.082880
C12	H25	1.082284
C13	H26	1.092679
C13	H28	1.090228
C13	H27	1.088377
C14	C16	1.517454
C15	H29	1.090462
C15	H31	1.090462
C15	H30	1.089328
C16	H32	1.086687
C16	H33	1.085804
C17	H34	1.090963
C17	C18	1.515298
C17	H35	1.094646
C18	H38	1.090255
C18	H37	1.089934
C18	H36	1.090328

Solvation input


CPCM Dielectric	-0.02886863Eh
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	-1211.03886712	Eh
Nuclear Repulsion	1575.85136041	Eh
Electronic Energy	-2786.89022753	Eh
One Electron Energy	-4787.64403040	Eh
Two Electron Energy	2000.75380287	Eh
Potential Energy	-2417.97106862	Eh
Kinetic Energy	1206.93220150	Eh
Virial Ratio	2.00340257
Dispersion correction	-0.022562479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.38561	10.69764	1.31202
y	10.01411	-9.46553	0.54859
z	9.49290	-8.59715	0.89575
μ [Debye]			4.27197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.03886712	Eh
Final Single Point Energy	-1211.0614296
CPCM Dielectric	-0.02886863	Eh
Nuclear Repulsion	1575.85136041	Eh
Dispersion correction	-0.022562479	Eh

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