clomazone_CONF22_octanol

Title:	clomazone_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369720
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_CONF22_octanol
Cl	1.980987	-1.930691	-0.083416
O	-1.596315	1.321980	0.746615
O	-1.368809	-2.064016	0.166266
N	-1.090832	0.048242	0.987355
C	-2.809003	-0.200820	-0.535233
C	-2.922584	1.082325	0.275369
C	-1.683285	-0.890262	0.220023
C	-4.081149	-1.028287	-0.540103
C	-2.315091	0.072428	-1.958620
C	0.217555	0.032949	1.586043
C	1.282816	0.592120	0.675231
C	2.100440	-0.200413	-0.127985
C	1.458184	1.973384	0.603939
C	3.050498	0.355179	-0.973828
C	2.394474	2.544579	-0.241952
C	3.191570	1.731744	-1.034292
H	-3.228811	1.954406	-0.301566
H	-3.602079	0.954642	1.126649
H	-4.414168	-1.265079	0.471548
H	-4.886399	-0.486930	-1.039192
H	-3.934158	-1.966920	-1.075043
H	-3.089246	0.589827	-2.527694
H	-1.418590	0.695194	-1.972136
H	-2.083841	-0.858112	-2.478528
H	0.420448	-0.996941	1.873079
H	0.177138	0.615258	2.507973
H	0.850611	2.611407	1.233696
H	3.677746	-0.284561	-1.580080
H	2.504372	3.620299	-0.278084
H	3.930318	2.163105	-1.696991

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	1.734969
O2	N4	1.391358
O2	C6	1.427759
O3	C7	1.216340
N4	C10	1.438936
N4	C7	1.349292
C5	C9	1.531223
C5	C6	1.521985
C5	C8	1.517590
C5	C7	1.520849
C6	H17	1.089566
C6	H18	1.096674
C8	H19	1.091059
C8	H21	1.090321
C8	H20	1.091139
C9	H23	1.091666
C9	H22	1.091267
C9	H24	1.090727
C10	H26	1.091179
C10	H25	1.088223
C10	C11	1.508984
C11	C12	1.393475
C11	C13	1.394176
C12	C14	1.388072
C13	C15	1.385076
C13	H27	1.082965
C14	H28	1.081780
C14	C16	1.385095
C15	C16	1.387035
C15	H29	1.081923
C16	H30	1.082123

Solvation input


CPCM Dielectric	-0.02369015Eh
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	-1131.15938326	Eh
Nuclear Repulsion	1252.97617632	Eh
Electronic Energy	-2384.13555958	Eh
One Electron Energy	-4036.98533293	Eh
Two Electron Energy	1652.84977336	Eh
Potential Energy	-2258.72518750	Eh
Kinetic Energy	1127.56580424	Eh
Virial Ratio	2.00318702
Dispersion correction	-0.014716444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.42347	15.91794	-0.50553
y	9.44228	-7.19061	2.25167
z	-5.00688	4.89444	-0.11244
μ [Debye]			5.87272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15938326	Eh
Final Single Point Energy	-1131.17409971
CPCM Dielectric	-0.02369015	Eh
Nuclear Repulsion	1252.97617632	Eh
Dispersion correction	-0.014716444	Eh

Report data

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