pentoxazone_CONF3_octanol

Title:	pentoxazone_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362910
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_CONF3_octanol
Cl	3.516746	-2.712159	0.377450
F	-1.510250	-2.722429	0.515917
O	3.141000	0.110031	0.254959
O	-3.371019	1.260756	1.018181
O	-2.550551	-0.858230	-1.613021
O	-1.531317	1.241525	2.291196
N	-1.704800	-0.001377	0.347760
C	3.189109	1.541937	0.234794
C	2.887111	2.112291	-1.160047
C	4.637727	1.952837	0.551058
C	4.256013	2.383786	-1.779097
C	5.068862	2.880192	-0.588056
C	1.961320	-0.513877	0.295644
C	0.719395	0.111370	0.274701
C	-0.448340	-0.636200	0.353374
C	1.991535	-1.913329	0.366794
C	-0.381623	-2.013227	0.433672
C	0.834233	-2.664253	0.431896
C	-2.677405	-0.178005	-0.627199
C	-3.793097	0.647925	-0.154731
C	-2.130871	0.871160	1.326323
C	-5.018131	0.844144	-0.648902
C	-6.002782	1.742127	0.023261
C	-5.502153	0.181313	-1.895533
H	2.497179	1.925016	0.989986
H	2.344343	3.053569	-1.042506
H	2.256304	1.455892	-1.762294
H	5.267868	1.060815	0.565426
H	4.722017	2.417589	1.533458
H	4.212044	3.100138	-2.600500
H	4.686923	1.459252	-2.173391
H	6.146047	2.857613	-0.756665
H	4.798007	3.915103	-0.362377
H	0.632872	1.185806	0.189303
H	0.873904	-3.743675	0.494857
H	-6.823861	1.144258	0.426628
H	-5.586257	2.336025	0.832787
H	-6.444502	2.419907	-0.709686
H	-6.488962	-0.250392	-1.716306
H	-5.628376	0.930392	-2.681147
H	-4.849691	-0.599154	-2.272278

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	1.721776
F2	C17	1.335489
O3	C8	1.432856
O3	C13	1.335126
O4	C21	1.335928
O4	C20	1.389041
O5	C19	1.204426
O6	C21	1.194828
N7	C15	1.407737
N7	C19	1.388417
N7	C21	1.378566
C8	H25	1.093541
C8	C10	1.538621
C8	C9	1.536909
C9	H26	1.092894
C9	C11	1.526704
C9	H27	1.091549
C10	H29	1.090050
C10	C12	1.530832
C10	H28	1.092240
C11	H30	1.090778
C11	C12	1.525032
C11	H31	1.093579
C12	H32	1.090535
C12	H33	1.093313
C13	C14	1.390593
C13	C16	1.401585
C14	C15	1.388760
C14	H34	1.081292
C15	C17	1.380979
C16	C18	1.381113
C17	C18	1.379182
C18	H35	1.081984
C19	C20	1.466341
C20	C22	1.335446
C22	C23	1.492553
C22	C24	1.492552
C23	H36	1.092851
C23	H38	1.091656
C23	H37	1.086987
C24	H41	1.084791
C24	H39	1.091917
C24	H40	1.092813

Solvation input


CPCM Dielectric	-0.02809216Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.90715302	Eh
Nuclear Repulsion	2231.14707722	Eh
Electronic Energy	-3805.05423024	Eh
One Electron Energy	-6591.16137452	Eh
Two Electron Energy	2786.10714428	Eh
Potential Energy	-3142.58354359	Eh
Kinetic Energy	1568.67639056	Eh
Virial Ratio	2.00333451
Dispersion correction	-0.019342765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97278	-0.21072	-1.18350
y	29.59132	-28.02229	1.56904
z	-11.99050	11.06864	-0.92186
μ [Debye]			5.51773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.90715302	Eh
Final Single Point Energy	-1573.92649579
CPCM Dielectric	-0.02809216	Eh
Nuclear Repulsion	2231.14707722	Eh
Dispersion correction	-0.019342765	Eh

Report data

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