acetochlor_CONF49_octanol

Title:	acetochlor_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369140
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_CONF49_octanol
Cl	0.904050	-3.171356	-2.034737
O	-2.333837	0.656332	1.106420
O	-1.115519	-2.381320	-0.140525
N	-0.259322	-0.411355	0.582415
C	0.804939	0.541144	0.542630
C	0.802646	1.577604	-0.394288
C	1.834993	0.407583	1.486382
C	-0.279500	1.763885	-1.423780
C	-1.322512	-0.190998	1.550001
C	1.860897	2.486152	-0.369944
C	2.863401	1.340633	1.483781
C	2.877843	2.374920	0.559444
C	1.841070	-0.716558	2.479015
C	-0.245172	-1.536808	-0.182297
C	-1.121000	3.010392	-1.164217
C	0.965006	-1.664737	-1.097376
C	-3.272839	0.082258	0.211204
C	-4.413446	1.052734	0.015868
H	0.186720	1.849787	-2.408619
H	-0.927919	0.890043	-1.472124
H	-0.882302	0.296049	2.419574
H	-1.717236	-1.161321	1.862997
H	1.883184	3.290118	-1.096457
H	3.666136	1.249073	2.205285
H	3.690383	3.090378	0.561300
H	1.640788	-1.683068	2.014925
H	2.807724	-0.785108	2.975976
H	1.088720	-0.576051	3.258525
H	-1.907633	3.104152	-1.914068
H	-0.516491	3.917260	-1.207991
H	-1.593378	2.973909	-0.183411
H	1.890988	-1.661797	-0.522607
H	1.010125	-0.836231	-1.803071
H	-2.809287	-0.141076	-0.756178
H	-3.649220	-0.864785	0.616923
H	-4.072085	1.995910	-0.413202
H	-5.144032	0.624099	-0.670854
H	-4.924706	1.266779	0.955474

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	1.775461
O2	C9	1.391945
O2	C17	1.418696
O3	C14	1.213445
N4	C14	1.360746
N4	C9	1.454357
N4	C5	1.428807
C5	C6	1.397165
C5	C7	1.403395
C6	C10	1.394972
C6	C8	1.505189
C7	C13	1.499683
C7	C11	1.388601
C8	C15	1.526196
C8	H20	1.089213
C8	H19	1.093000
C9	H21	1.089567
C9	H22	1.093298
C10	C12	1.382141
C10	H23	1.083826
C11	C12	1.387212
C11	H24	1.083206
C12	H25	1.082638
C13	H27	1.089077
C13	H28	1.092432
C13	H26	1.090703
C14	C16	1.522585
C15	H31	1.089244
C15	H30	1.090760
C15	H29	1.090807
C16	H33	1.089249
C16	H32	1.089867
C17	H34	1.095713
C17	H35	1.096887
C17	C18	1.510286
C18	H36	1.090967
C18	H38	1.090899
C18	H37	1.090445

Solvation input


CPCM Dielectric	-0.02638962Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1211.05143405	Eh
Nuclear Repulsion	1544.11564968	Eh
Electronic Energy	-2755.16708373	Eh
One Electron Energy	-4723.64652312	Eh
Two Electron Energy	1968.47943939	Eh
Potential Energy	-2417.98688996	Eh
Kinetic Energy	1206.93545591	Eh
Virial Ratio	2.00341027
Dispersion correction	-0.021378323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.99153	12.02221	1.03068
y	20.17913	-18.47178	1.70734
z	6.87622	-6.32303	0.55319
μ [Debye]			5.26056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.05143405	Eh
Final Single Point Energy	-1211.07281238
CPCM Dielectric	-0.02638962	Eh
Nuclear Repulsion	1544.11564968	Eh
Dispersion correction	-0.021378323	Eh

Report data

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