acetochlor_CONF54_water

Title:	acetochlor_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/265991
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF54_water
Cl	0.877265	-3.273094	-1.736754
O	-2.232832	0.596542	1.536075
O	-1.463810	-1.791937	-0.953803
N	-0.502986	0.037771	-0.023007
C	0.694428	0.757910	0.281443
C	1.184963	1.680949	-0.647817
C	1.342915	0.530071	1.502908
C	0.511756	1.957481	-1.966148
C	-1.772025	0.705411	0.219669
C	2.350173	2.377577	-0.334366
C	2.505608	1.243162	1.773036
C	3.006987	2.161639	0.863109
C	0.828038	-0.455034	2.510292
C	-0.465349	-1.162601	-0.656575
C	-0.137292	3.338560	-2.013739
C	0.931095	-1.658668	-0.998968
C	-2.764137	-0.666168	1.918546
C	-4.099597	-0.984320	1.278177
H	1.262396	1.893953	-2.757584
H	-0.235813	1.197887	-2.195044
H	-2.499575	0.346042	-0.510132
H	-1.624804	1.770440	0.047643
H	2.748855	3.088697	-1.047949
H	3.025566	1.071606	2.707475
H	3.916295	2.703595	1.088054
H	1.578151	-0.638644	3.277971
H	-0.063991	-0.081923	3.012490
H	0.569754	-1.416295	2.065008
H	-0.600953	3.508840	-2.985852
H	0.595595	4.130076	-1.854013
H	-0.912245	3.445482	-1.254207
H	1.562807	-1.718892	-0.114551
H	1.410282	-0.980853	-1.705874
H	-2.045439	-1.469163	1.726812
H	-2.883661	-0.609555	3.001810
H	-4.473243	-1.927381	1.679407
H	-4.839167	-0.213433	1.497736
H	-4.034262	-1.098367	0.196297

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	1.775837
O2	C17	1.422324
O2	C9	1.398971
O3	C14	1.217100
N4	C9	1.454337
N4	C5	1.430067
N4	C14	1.357836
C5	C7	1.401579
C5	C6	1.398624
C6	C8	1.505880
C6	C10	1.393290
C7	C13	1.500118
C7	C11	1.390440
C8	C15	1.526731
C8	H19	1.092642
C8	H20	1.090062
C9	H21	1.091368
C9	H22	1.088831
C10	C12	1.382744
C10	H23	1.083439
C11	C12	1.386704
C11	H24	1.083035
C12	H25	1.082200
C13	H28	1.090418
C13	H27	1.089555
C13	H26	1.088905
C14	C16	1.520977
C15	H30	1.090474
C15	H29	1.090404
C15	H31	1.090355
C16	H33	1.090307
C16	H32	1.088522
C17	C18	1.514842
C17	H34	1.094573
C17	H35	1.091307
C18	H36	1.090853
C18	H37	1.090613
C18	H38	1.089835

Solvation input


CPCM Dielectric	-0.03219800Eh
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	-1211.04059308	Eh
Nuclear Repulsion	1542.08083955	Eh
Electronic Energy	-2753.12143263	Eh
One Electron Energy	-4719.56720892	Eh
Two Electron Energy	1966.44577629	Eh
Potential Energy	-2417.97197182	Eh
Kinetic Energy	1206.93137874	Eh
Virial Ratio	2.00340468
Dispersion correction	-0.021146664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74982	9.98803	1.23822
y	16.80118	-15.09549	1.70569
z	7.97226	-7.43500	0.53727
μ [Debye]			5.52876

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.04059308	Eh
CPCM Dielectric	-0.032198	Eh
Nuclear Repulsion	1542.08083955	Eh
Dispersion correction	-0.021146664	Eh

Report data

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