flupoxam_CONF200_water

Title:	flupoxam_CONF200_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371706
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF200_water
Cl	1.842342	-3.419862	1.370327
F	5.048366	0.147180	-0.593037
F	3.789529	1.842204	-0.051865
F	2.629431	0.067447	1.921399
F	4.646813	0.785144	2.139096
F	4.295806	-1.235150	1.500522
O	2.759334	-1.429349	-0.924509
O	-6.944195	1.273055	-0.659289
N	-2.794815	-0.081668	-0.077545
N	-4.014973	-0.512709	0.231627
N	-4.139845	1.438642	-0.847854
N	-6.769691	-0.641713	0.535090
C	-1.663979	-0.866555	0.258479
C	0.447165	-1.858821	-0.353003
C	-0.666581	-1.094197	-0.677229
C	1.556775	-2.040043	-1.353604
C	-2.876877	1.105463	-0.723125
C	-1.578670	-1.410850	1.529282
C	0.511045	-2.411848	0.924720
C	2.709581	-0.028358	-0.923242
C	-1.752268	1.913852	-1.194115
C	-0.489550	-2.198495	1.858087
C	3.847395	0.489708	-0.069987
C	-4.788897	0.425815	-0.249848
C	-0.624393	2.135868	-0.405721
C	-1.845114	2.510471	-2.450360
C	3.853542	0.010825	1.399564
C	0.402017	2.938687	-0.879352
C	-0.814743	3.309358	-2.919146
C	0.311230	3.523310	-2.135738
C	-6.269426	0.389824	-0.144677
H	-0.744874	-0.681413	-1.675189
H	1.786380	-3.096927	-1.493015
H	1.240722	-1.643716	-2.324685
H	-2.351025	-1.228747	2.263522
H	2.823400	0.385643	-1.934045
H	1.770292	0.363280	-0.518264
H	-0.422407	-2.636493	2.844215
H	-0.549709	1.703627	0.583792
H	-2.719290	2.341191	-3.064949
H	1.272439	3.111032	-0.261254
H	-0.892636	3.764524	-3.897471
H	1.114810	4.148821	-2.501374
H	-6.178065	-1.339458	0.955637
H	-7.766923	-0.730840	0.651933

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	C19	1.728297
F2	C23	1.353971
F3	C23	1.353855
F4	C27	1.331903
F5	C27	1.332575
F6	C27	1.325988
O7	C20	1.401875
O7	C16	1.415351
O8	C31	1.224841
N9	C13	1.416951
N9	N10	1.330477
N9	C17	1.353805
N10	C24	1.308283
N11	C24	1.343391
N11	C17	1.312118
N12	H44	1.006841
N12	H45	1.008002
N12	C31	1.332823
C13	C18	1.385090
C13	C15	1.386425
C14	C19	1.393734
C14	C16	1.505084
C14	C15	1.389317
C15	H32	1.082795
C16	H33	1.090485
C16	H34	1.095428
C17	C21	1.462898
C18	C22	1.383720
C18	H35	1.081112
C19	C22	1.384877
C20	H37	1.095286
C20	H36	1.098214
C20	C23	1.513624
C21	C26	1.393817
C21	C25	1.393900
C22	H38	1.081110
C23	C27	1.545622
C24	C31	1.484696
C25	H39	1.082380
C25	C28	1.386493
C26	H40	1.081924
C26	C29	1.385513
C28	C30	1.388716
C28	H41	1.081380
C29	H42	1.081833
C29	C30	1.388279
C30	H43	1.081986

Solvation input


CPCM Dielectric	-0.05819210Eh
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	-2061.56801271	Eh
Nuclear Repulsion	3416.94996705	Eh
Electronic Energy	-5478.51797976	Eh
One Electron Energy	-9630.36643311	Eh
Two Electron Energy	4151.84845335	Eh
Potential Energy	-4116.44801605	Eh
Kinetic Energy	2054.88000335	Eh
Virial Ratio	2.00325470
Dispersion correction	-0.026563666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.58730	33.44839	0.86109
y	7.34257	-8.91633	-1.57377
z	-16.17603	16.20906	0.03303
μ [Debye]			4.56060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56801271	Eh
Final Single Point Energy	-2061.59457637
CPCM Dielectric	-0.0581921	Eh
Nuclear Repulsion	3416.94996705	Eh
Dispersion correction	-0.026563666	Eh

Report data

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