acetochlor_CONF205_water

Title:	acetochlor_CONF205_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369122
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_CONF205_water
Cl	1.049901	-3.213290	-2.046988
O	-2.479841	0.558763	0.233391
O	-1.238524	-2.226148	-0.580662
N	-0.354085	-0.360288	0.334134
C	0.739535	0.552110	0.454566
C	0.917327	1.577886	-0.475830
C	1.601942	0.390319	1.548443
C	0.014427	1.792584	-1.660487
C	-1.557597	-0.084804	1.074703
C	1.989538	2.451309	-0.288450
C	2.651750	1.285714	1.702852
C	2.844644	2.312659	0.788966
C	1.406503	-0.733179	2.521134
C	-0.296521	-1.468188	-0.447500
C	-0.823967	3.061131	-1.529030
C	1.038421	-1.688643	-1.138171
C	-3.588877	1.112874	0.922139
C	-4.593750	0.080019	1.390587
H	0.632486	1.867424	-2.558181
H	-0.642767	0.938684	-1.816467
H	-1.295218	0.558356	1.920931
H	-1.958775	-1.018430	1.477034
H	2.150892	3.248773	-1.003971
H	3.326260	1.174485	2.542576
H	3.670460	3.000368	0.916846
H	0.446827	-0.667751	3.036663
H	1.437910	-1.705800	2.026463
H	2.186440	-0.724220	3.280561
H	-1.483819	3.173418	-2.389786
H	-0.195090	3.950493	-1.477102
H	-1.444125	3.040708	-0.632722
H	1.850265	-1.722940	-0.412279
H	1.249646	-0.881365	-1.838760
H	-3.241130	1.713702	1.771166
H	-4.063587	1.797375	0.218535
H	-4.955974	-0.524849	0.559172
H	-4.185430	-0.587967	2.149016
H	-5.453008	0.586308	1.831463

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	1.775001
O2	C17	1.418229
O2	C9	1.404464
O3	C14	1.216390
N4	C9	1.439714
N4	C14	1.357095
N4	C5	1.429328
C5	C6	1.396232
C5	C7	1.402316
C6	C8	1.504904
C6	C10	1.395570
C7	C13	1.498857
C7	C11	1.388406
C8	H19	1.092453
C8	H20	1.088751
C8	C15	1.526236
C9	H22	1.092919
C9	H21	1.094806
C10	C12	1.382482
C10	H23	1.083492
C11	C12	1.388168
C11	H24	1.082807
C12	H25	1.082252
C13	H27	1.091640
C13	H26	1.091343
C13	H28	1.088628
C14	C16	1.519111
C15	H31	1.090129
C15	H29	1.090373
C15	H30	1.090480
C16	H33	1.089559
C16	H32	1.089581
C17	H34	1.096708
C17	H35	1.090390
C17	C18	1.515257
C18	H37	1.090021
C18	H36	1.090102
C18	H38	1.090424

Solvation input


CPCM Dielectric	-0.03784591Eh
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	-1211.04039856	Eh
Nuclear Repulsion	1530.11311686	Eh
Electronic Energy	-2741.15351541	Eh
One Electron Energy	-4696.08264732	Eh
Two Electron Energy	1954.92913191	Eh
Potential Energy	-2417.98960079	Eh
Kinetic Energy	1206.94920223	Eh
Virial Ratio	2.00338970
Dispersion correction	-0.020070378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97281	13.00303	1.03022
y	20.46909	-18.10524	2.36385
z	12.09790	-10.31018	1.78771
μ [Debye]			7.97535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04039856	Eh
Final Single Point Energy	-1211.06046894
CPCM Dielectric	-0.03784591	Eh
Nuclear Repulsion	1530.11311686	Eh
Dispersion correction	-0.020070378	Eh

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