clomazone_CONF3_water

Title:	clomazone_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/369700
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_CONF3_water
Cl	0.504099	2.124439	0.344768
O	-0.598832	-1.569040	-0.584027
O	-2.206587	0.478195	1.677180
N	-0.704134	-0.854215	0.599290
C	-2.666829	-0.483742	-0.544174
C	-1.542863	-0.947088	-1.462021
C	-1.865736	-0.199799	0.718084
C	-3.363993	0.767057	-1.049476
C	-3.673410	-1.598350	-0.254733
C	0.493756	-0.779931	1.388444
C	1.672304	-0.313841	0.576340
C	1.767361	0.972129	0.051404
C	2.714167	-1.196655	0.311714
C	2.857290	1.372945	-0.704852
C	3.815183	-0.813831	-0.439439
C	3.884063	0.473431	-0.950127
H	-1.843371	-1.688167	-2.201187
H	-1.069740	-0.098247	-1.969132
H	-4.123220	1.104765	-0.344081
H	-2.659290	1.584070	-1.209850
H	-3.862470	0.562112	-1.997743
H	-3.186641	-2.520521	0.065610
H	-4.373665	-1.297372	0.525024
H	-4.248652	-1.819387	-1.154725
H	0.718386	-1.756765	1.821455
H	0.280311	-0.106466	2.219080
H	2.654557	-2.203295	0.706748
H	2.905923	2.378978	-1.098803
H	4.612234	-1.520043	-0.628327
H	4.735001	0.785508	-1.540620

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	1.734852
O2	C6	1.431395
O2	N4	1.386471
O3	C7	1.222996
N4	C7	1.338541
N4	C10	1.436392
C5	C8	1.518508
C5	C7	1.521732
C5	C9	1.529488
C5	C6	1.523296
C6	H17	1.088976
C6	H18	1.096147
C8	H19	1.089979
C8	H20	1.090796
C8	H21	1.090730
C9	H22	1.090854
C9	H23	1.090397
C9	H24	1.090755
C10	H26	1.090445
C10	C11	1.505234
C10	H25	1.091862
C11	C13	1.390995
C11	C12	1.392233
C12	C14	1.385829
C13	C15	1.386730
C13	H27	1.083019
C14	C16	1.386920
C14	H28	1.081510
C15	H29	1.081529
C15	C16	1.386575
C16	H30	1.081744

Solvation input


CPCM Dielectric	-0.03045718Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1131.15411029	Eh
Nuclear Repulsion	1265.19489886	Eh
Electronic Energy	-2396.34900915	Eh
One Electron Energy	-4061.30677911	Eh
Two Electron Energy	1664.95776996	Eh
Potential Energy	-2258.72876619	Eh
Kinetic Energy	1127.57465590	Eh
Virial Ratio	2.00317447
Dispersion correction	-0.015108714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73239	10.85615	1.12377
y	-9.36780	8.17899	-1.18881
z	-6.97279	5.25389	-1.71890
μ [Debye]			6.03148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1131.15411029	Eh
Final Single Point Energy	-1131.16921901
CPCM Dielectric	-0.03045718	Eh
Nuclear Repulsion	1265.19489886	Eh
Dispersion correction	-0.015108714	Eh

Report data

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