clomazone_CONF13_octanol

Title:	clomazone_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369727
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H14ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
clomazone_CONF13_octanol
Cl	3.134422	-1.530062	1.184635
O	-1.373527	-0.937014	-1.545397
O	-1.811328	0.162286	1.689389
N	-1.014682	-0.804123	-0.210122
C	-3.144126	0.062511	-0.380447
C	-2.803124	-0.894478	-1.518063
C	-1.939073	-0.159532	0.520893
C	-3.154095	1.523658	-0.834106
C	-4.440359	-0.294430	0.327047
C	0.338116	-1.109943	0.131499
C	1.332821	-0.007816	-0.152777
C	2.643311	-0.111651	0.308718
C	0.996018	1.140461	-0.861958
C	3.582244	0.884412	0.095442
C	1.923618	2.146486	-1.088903
C	3.217207	2.022248	-0.607246
H	-3.195860	-1.898501	-1.318756
H	-3.140355	-0.564186	-2.499872
H	-4.012245	1.705115	-1.483135
H	-3.233372	2.197447	0.019905
H	-2.254970	1.793127	-1.390802
H	-5.282443	-0.211784	-0.361985
H	-4.424632	-1.313862	0.715209
H	-4.628949	0.382091	1.160868
H	0.620624	-2.029490	-0.386715
H	0.340707	-1.347894	1.196472
H	-0.006230	1.262049	-1.249513
H	4.588173	0.774570	0.478298
H	1.629967	3.028235	-1.643024
H	3.944890	2.805615	-0.772617

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	C12	1.737904
O2	N4	1.389025
O2	C6	1.430491
O3	C7	1.218716
N4	C10	1.428388
N4	C7	1.343272
C5	C7	1.521141
C5	C8	1.529986
C5	C9	1.519268
C5	C6	1.525215
C6	H17	1.096370
C6	H18	1.089388
C8	H21	1.091306
C8	H19	1.091140
C8	H20	1.090693
C9	H23	1.090944
C9	H22	1.091192
C9	H24	1.090185
C10	H25	1.092668
C10	C11	1.511600
C10	H26	1.091235
C11	C12	1.393249
C11	C13	1.391012
C12	C14	1.385360
C13	H27	1.081427
C13	C15	1.387095
C14	C16	1.386251
C14	H28	1.081914
C15	H29	1.082018
C15	C16	1.385930
C16	H30	1.081912

Solvation input


CPCM Dielectric	-0.02407749Eh
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	-1131.16126723	Eh
Nuclear Repulsion	1224.44236726	Eh
Electronic Energy	-2355.60363449	Eh
One Electron Energy	-3979.26115474	Eh
Two Electron Energy	1623.65752025	Eh
Potential Energy	-2258.71349741	Eh
Kinetic Energy	1127.55223018	Eh
Virial Ratio	2.00320077
Dispersion correction	-0.014324736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59849	21.89052	-0.70798
y	8.64697	-8.44831	0.19866
z	-7.91871	6.06325	-1.85546
μ [Debye]			5.07305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.16126723	Eh
Final Single Point Energy	-1131.17559197
CPCM Dielectric	-0.02407749	Eh
Nuclear Repulsion	1224.44236726	Eh
Dispersion correction	-0.014324736	Eh

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