pentoxazone_CONF4_water

Title:	pentoxazone_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClFNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
pentoxazone_CONF4_water
Cl	3.688274	-2.474032	0.572966
F	-1.321257	-2.912155	0.695421
O	3.066527	0.291561	0.239566
O	-3.800479	0.278124	0.985703
O	-1.630536	0.696744	-1.702629
O	-2.555400	-0.821448	2.485699
N	-1.741040	-0.212433	0.408276
C	2.974783	1.698559	-0.038224
C	2.506112	1.962517	-1.472962
C	4.405744	2.260695	0.034726
C	3.793788	2.013260	-2.287676
C	4.732006	2.789472	-1.369554
C	1.948119	-0.429288	0.371087
C	0.659221	0.090756	0.368154
C	-0.440771	-0.747078	0.483471
C	2.099628	-1.811544	0.536860
C	-0.256827	-2.109312	0.619176
C	1.010085	-2.651423	0.668319
C	-2.247314	0.469318	-0.690970
C	-3.620438	0.790945	-0.298031
C	-2.680433	-0.312527	1.409526
C	-4.604147	1.426986	-0.940342
C	-5.948147	1.625781	-0.325256
C	-4.444120	1.987769	-2.312650
H	2.321761	2.160667	0.706508
H	2.018631	2.940638	-1.497722
H	1.776448	1.237218	-1.837275
H	5.096165	1.464673	0.318417
H	4.487502	3.034289	0.797541
H	3.658269	2.483416	-3.262011
H	4.174734	1.003205	-2.461583
H	5.785201	2.670128	-1.624504
H	4.502380	3.855616	-1.433793
H	0.487403	1.153658	0.273400
H	1.139744	-3.718886	0.787161
H	-6.054229	1.208108	0.671809
H	-6.169384	2.693925	-0.276996
H	-6.710274	1.181591	-0.968632
H	-3.460839	1.846371	-2.746360
H	-5.183860	1.533904	-2.975148
H	-4.663195	3.057084	-2.291307

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	1.721624
F2	C17	1.335433
O3	C13	1.337070
O3	C8	1.437090
O4	C21	1.335289
O4	C20	1.394049
O5	C19	1.206479
O6	C21	1.196989
N7	C15	1.407906
N7	C19	1.389043
N7	C21	1.376583
C8	C9	1.532253
C8	C10	1.539145
C8	H25	1.092981
C9	C11	1.524612
C9	H26	1.093148
C9	H27	1.091417
C10	H29	1.089504
C10	C12	1.535596
C10	H28	1.091244
C11	H30	1.090294
C11	C12	1.525027
C11	H31	1.093423
C12	H33	1.092482
C12	H32	1.090166
C13	C14	1.389861
C13	C16	1.400381
C14	H34	1.080861
C14	C15	1.387532
C15	C17	1.381279
C16	C18	1.381949
C17	C18	1.378900
C18	H35	1.081856
C19	C20	1.464006
C20	C22	1.335962
C22	C23	1.491371
C22	C24	1.491079
C23	H38	1.091822
C23	H37	1.091882
C23	H36	1.086206
C24	H39	1.083946
C24	H41	1.091734
C24	H40	1.091839

Solvation input


CPCM Dielectric	-0.03472247Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.89703385	Eh
Nuclear Repulsion	2244.07744852	Eh
Electronic Energy	-3817.97448237	Eh
One Electron Energy	-6617.10890490	Eh
Two Electron Energy	2799.13442253	Eh
Potential Energy	-3142.57380222	Eh
Kinetic Energy	1568.67676837	Eh
Virial Ratio	2.00332781
Dispersion correction	-0.019706891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97277	-0.10063	-1.07340
y	33.99073	-31.54613	2.44461
z	-17.72807	16.29291	-1.43517
μ [Debye]			7.70463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.89703385	Eh
Final Single Point Energy	-1573.91674074
CPCM Dielectric	-0.03472247	Eh
Nuclear Repulsion	2244.07744852	Eh
Dispersion correction	-0.019706891	Eh

Report data

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