clomazone_CONF9_octanol

Title:	clomazone_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369714
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_CONF9_octanol
Cl	1.539861	-1.150807	-1.381555
O	-1.229764	-1.994114	0.287156
O	-1.369483	1.435170	0.600004
N	-0.784382	-0.758230	0.733980
C	-2.703200	-0.346696	-0.464903
C	-2.619957	-1.785168	0.026358
C	-1.561544	0.257396	0.341939
C	-2.365762	-0.226711	-1.952820
C	-4.031684	0.315282	-0.149929
C	0.461349	-0.735706	1.460634
C	1.436697	0.274280	0.919591
C	1.977441	0.180688	-0.359115
C	1.835158	1.346297	1.710945
C	2.876070	1.118074	-0.843216
C	2.740680	2.288581	1.249852
C	3.256371	2.176685	-0.032420
H	-3.194429	-1.921044	0.951047
H	-2.931985	-2.531078	-0.704259
H	-3.159969	-0.673873	-2.553120
H	-2.272966	0.819009	-2.248751
H	-1.431645	-0.730027	-2.205923
H	-4.256686	0.291318	0.917510
H	-4.035172	1.356607	-0.472725
H	-4.842308	-0.194513	-0.673303
H	0.881081	-1.741026	1.409529
H	0.273320	-0.526514	2.516401
H	1.421207	1.439897	2.707431
H	3.279378	1.022630	-1.842454
H	3.034627	3.112009	1.887102
H	3.958699	2.909334	-0.407606

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	1.734860
O2	N4	1.387597
O2	C6	1.429794
O3	C7	1.220916
N4	C10	1.442352
N4	C7	1.337600
C5	C8	1.530411
C5	C6	1.522323
C5	C9	1.517331
C5	C7	1.522925
C6	H17	1.097055
C6	H18	1.089745
C8	H20	1.090741
C8	H21	1.090854
C8	H19	1.091366
C9	H22	1.091158
C9	H23	1.090214
C9	H24	1.091294
C10	C11	1.504694
C10	H25	1.090621
C10	H26	1.092593
C11	C12	1.391493
C11	C13	1.390767
C12	C14	1.385850
C13	H27	1.083098
C13	C15	1.385812
C14	C16	1.386606
C14	H28	1.081778
C15	C16	1.386607
C15	H29	1.081909
C16	H30	1.082037

Solvation input


CPCM Dielectric	-0.02539843Eh
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	-1131.15778280	Eh
Nuclear Repulsion	1266.20319692	Eh
Electronic Energy	-2397.36097973	Eh
One Electron Energy	-4063.67791819	Eh
Two Electron Energy	1666.31693846	Eh
Potential Energy	-2258.72913442	Eh
Kinetic Energy	1127.57135162	Eh
Virial Ratio	2.00318067
Dispersion correction	-0.015102740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.77635	14.53751	-0.23884
y	3.96757	-4.82003	-0.85246
z	1.31163	-1.04864	0.26299
μ [Debye]			2.34741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.1577828	Eh
Final Single Point Energy	-1131.17288554
CPCM Dielectric	-0.02539843	Eh
Nuclear Repulsion	1266.20319692	Eh
Dispersion correction	-0.015102740	Eh

Report data

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