pentoxazone_CONF7_octanol

Title:	pentoxazone_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362905
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_CONF7_octanol
Cl	3.607228	-2.568522	0.690610
F	-1.364782	-3.013476	0.074052
O	3.020013	0.206471	0.392828
O	-3.676187	0.047445	-1.251571
O	-1.936238	0.988909	1.606971
O	-2.246640	-1.311669	-2.305803
N	-1.746005	-0.321132	-0.276241
C	2.932706	1.636132	0.446692
C	2.823576	2.265441	-0.951128
C	4.257726	2.152307	1.034998
C	4.244670	2.699227	-1.299778
C	4.779921	3.191277	0.040600
C	1.908207	-0.520760	0.268854
C	0.639636	-0.008723	0.018726
C	-0.460886	-0.852122	-0.054906
C	2.041841	-1.908832	0.406507
C	-0.297087	-2.212794	0.114911
C	0.953095	-2.755209	0.328257
C	-2.393051	0.563049	0.577241
C	-3.679162	0.802539	-0.086547
C	-2.522563	-0.612643	-1.377303
C	-4.722677	1.563987	0.252361
C	-5.949429	1.646958	-0.590586
C	-4.747073	2.394380	1.489739
H	2.085114	1.908570	1.082459
H	2.177640	3.144980	-0.887516
H	2.375627	1.595425	-1.687227
H	4.962691	1.321216	1.108852
H	4.128121	2.550342	2.041572
H	4.273303	3.458213	-2.082557
H	4.830427	1.844707	-1.650427
H	5.866547	3.282417	0.068306
H	4.365626	4.178319	0.262890
H	0.486963	1.050457	-0.135171
H	1.067480	-3.824422	0.448845
H	-5.924879	1.034402	-1.487305
H	-6.818101	1.354763	0.002782
H	-6.116255	2.684645	-0.888137
H	-3.862630	2.306121	2.110006
H	-4.874811	3.443518	1.215165
H	-5.618938	2.125334	2.089614

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	1.722307
F2	C17	1.335191
O3	C13	1.334296
O3	C8	1.433337
O4	C21	1.335055
O4	C20	1.388329
O5	C19	1.204317
O6	C21	1.194522
N7	C15	1.408002
N7	C21	1.378535
N7	C19	1.388840
C8	H25	1.093999
C8	C10	1.538902
C8	C9	1.536828
C9	C11	1.526183
C9	H26	1.093100
C9	H27	1.091523
C10	C12	1.530024
C10	H29	1.090147
C10	H28	1.092311
C11	C12	1.524867
C11	H30	1.090698
C11	H31	1.093741
C12	H33	1.093300
C12	H32	1.090793
C13	C14	1.390690
C13	C16	1.401267
C14	C15	1.388486
C14	H34	1.081136
C15	C17	1.380977
C16	C18	1.381248
C17	C18	1.379379
C18	H35	1.082054
C19	C20	1.466987
C20	C22	1.335509
C22	C24	1.490387
C22	C23	1.490760
C23	H36	1.086247
C23	H38	1.092319
C23	H37	1.091813
C24	H39	1.083864
C24	H40	1.091970
C24	H41	1.091964

Solvation input


CPCM Dielectric	-0.02841242Eh
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	-1573.90709472	Eh
Nuclear Repulsion	2232.50470951	Eh
Electronic Energy	-3806.41180422	Eh
One Electron Energy	-6593.79017730	Eh
Two Electron Energy	2787.37837308	Eh
Potential Energy	-3142.59965582	Eh
Kinetic Energy	1568.69256111	Eh
Virial Ratio	2.00332413
Dispersion correction	-0.019309525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51243	-0.49999	-1.01241
y	37.60951	-35.06460	2.54492
z	0.25314	0.32381	0.57695
μ [Debye]			7.11451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.90709472	Eh
Final Single Point Energy	-1573.92640424
CPCM Dielectric	-0.02841242	Eh
Nuclear Repulsion	2232.50470951	Eh
Dispersion correction	-0.019309525	Eh

Report data

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