acetochlor_CONF204_octanol

Title:	acetochlor_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/266050
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

38
acetochlor_CONF204_octanol
Cl	1.163953	-3.234997	-1.996277
O	-2.469873	0.348665	0.476891
O	-1.103425	-2.357358	-0.434598
N	-0.285412	-0.431506	0.419445
C	0.769658	0.528981	0.484905
C	0.847604	1.567790	-0.445068
C	1.707232	0.392600	1.519121
C	-0.151789	1.764641	-1.552903
C	-1.450391	-0.234097	1.239886
C	1.900591	2.475374	-0.323677
C	2.733581	1.323047	1.610672
C	2.831785	2.358355	0.691375
C	1.613566	-0.741866	2.494889
C	-0.209239	-1.541558	-0.364744
C	-1.040340	2.982774	-1.317158
C	1.085593	-1.675249	-1.152115
C	-3.664454	0.522095	1.212889
C	-4.674457	1.239186	0.351587
H	0.388868	1.895448	-2.493556
H	-0.776825	0.882247	-1.681406
H	-1.169510	0.417447	2.074755
H	-1.773616	-1.192931	1.659860
H	1.987181	3.283406	-1.040797
H	3.467369	1.231593	2.402129
H	3.642141	3.072251	0.767113
H	2.455809	-0.728415	3.184962
H	0.702241	-0.693931	3.093746
H	1.614348	-1.712038	1.994335
H	-1.591227	2.897880	-0.380694
H	-1.767427	3.088116	-2.123345
H	-0.456372	3.902969	-1.276998
H	1.955321	-1.601393	-0.500798
H	1.162370	-0.885663	-1.899923
H	-4.059539	-0.450996	1.531166
H	-3.471896	1.100238	2.125779
H	-5.608874	1.354534	0.901086
H	-4.328328	2.234685	0.073121
H	-4.891317	0.681938	-0.559645

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	1.775264
O2	C17	1.413787
O2	C9	1.400399
O3	C14	1.212426
N4	C9	1.438496
N4	C5	1.428283
N4	C14	1.361238
C5	C7	1.402586
C5	C6	1.396442
C6	C8	1.504937
C6	C10	1.395430
C7	C13	1.499303
C7	C11	1.388346
C8	C15	1.526089
C8	H19	1.092817
C8	H20	1.088945
C9	H21	1.095632
C9	H22	1.095543
C10	C12	1.382442
C10	H23	1.083824
C11	C12	1.388025
C11	H24	1.083150
C12	H25	1.082617
C13	H28	1.091691
C13	H27	1.091531
C13	H26	1.088924
C14	C16	1.521321
C15	H30	1.090729
C15	H31	1.090592
C15	H29	1.089793
C16	H33	1.090210
C16	H32	1.089080
C17	C18	1.508697
C17	H35	1.097586
C17	H34	1.097405
C18	H36	1.090133
C18	H37	1.090122
C18	H38	1.089907

Solvation input


CPCM Dielectric	-0.02946238Eh
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	-1211.05139887	Eh
Nuclear Repulsion	1528.10321152	Eh
Electronic Energy	-2739.15461039	Eh
One Electron Energy	-4691.97166940	Eh
Two Electron Energy	1952.81705901	Eh
Potential Energy	-2417.99955189	Eh
Kinetic Energy	1206.94815302	Eh
Virial Ratio	2.00339969
Dispersion correction	-0.019959798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.04438	13.88120	0.83681
y	22.07389	-19.86712	2.20677
z	10.23317	-8.70554	1.52763
μ [Debye]			7.14591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1211.05139887	Eh
CPCM Dielectric	-0.02946238	Eh
Nuclear Repulsion	1528.10321152	Eh
Dispersion correction	-0.019959798	Eh

Report data

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