flupoxam_CONF260_water

Title:	flupoxam_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371689
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_CONF260_water
Cl	1.486889	-3.839125	1.124429
F	4.700637	-0.070674	-1.347321
F	3.259115	1.527364	-1.035956
F	3.740203	1.386295	1.687995
F	5.470354	1.785229	0.470654
F	5.191728	-0.166538	1.337084
O	2.046160	-0.828674	-1.415143
O	-7.065692	-0.697335	-0.287598
N	-3.027561	-0.250597	-0.103469
N	-4.282035	-0.692500	-0.083222
N	-4.221829	1.465375	-0.668913
N	-6.998555	1.473891	-0.930856
C	-1.950202	-1.128729	0.169089
C	0.186853	-2.051276	-0.467530
C	-0.900432	-1.222392	-0.725821
C	1.327225	-2.046505	-1.451742
C	-2.994083	1.056721	-0.449241
C	-1.958746	-1.880064	1.334303
C	0.169789	-2.790441	0.712063
C	2.709641	-0.607346	-0.198212
C	-1.787950	1.879201	-0.540728
C	-0.894884	-2.720465	1.600316
C	3.789210	0.418276	-0.471666
C	-4.964240	0.368371	-0.430486
C	-1.664290	2.776469	-1.599282
C	-0.773700	1.792597	0.413479
C	4.563813	0.865375	0.781034
C	-0.528169	3.562555	-1.714678
C	0.359648	2.579823	0.291829
C	0.488219	3.460468	-0.774923
C	-6.443397	0.327594	-0.540899
H	-0.919064	-0.651486	-1.646261
H	1.999989	-2.893108	-1.291936
H	0.931898	-2.127745	-2.464203
H	-2.779275	-1.808825	2.035191
H	2.028924	-0.233390	0.576163
H	3.181749	-1.519738	0.184859
H	-0.888940	-3.307746	2.507988
H	-2.448773	2.848582	-2.341198
H	-0.867974	1.124662	1.259913
H	-0.436043	4.251242	-2.543918
H	1.141869	2.508114	1.035480
H	1.376209	4.071250	-0.869640
H	-6.440129	2.287941	-1.129414
H	-7.999004	1.541170	-1.037304

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	1.733360
F2	C23	1.355191
F3	C23	1.352590
F4	C27	1.331266
F5	C27	1.328263
F6	C27	1.329779
O7	C20	1.403608
O7	C16	1.414680
O8	C31	1.225517
N9	N10	1.330185
N9	C13	1.416371
N9	C17	1.352686
N10	C24	1.308221
N11	C24	1.345897
N11	C17	1.312484
N12	H44	1.006947
N12	H45	1.008343
N12	C31	1.332015
C13	C18	1.386471
C13	C15	1.382626
C14	C16	1.506368
C14	C19	1.392155
C14	C15	1.391385
C15	H32	1.083278
C16	H33	1.093108
C16	H34	1.089936
C17	C21	1.462737
C18	H35	1.081474
C18	C22	1.381607
C19	C22	1.388315
C20	H36	1.096757
C20	H37	1.096398
C20	C23	1.513984
C21	C26	1.395247
C21	C25	1.393168
C22	H38	1.081112
C23	C27	1.539209
C24	C31	1.483833
C25	C28	1.386369
C25	H39	1.082152
C26	H40	1.082347
C26	C29	1.385280
C28	H41	1.081858
C28	C30	1.388022
C29	H42	1.081679
C29	C30	1.389254
C30	H43	1.081921

Solvation input


CPCM Dielectric	-0.05411461Eh
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	-2061.56855096	Eh
Nuclear Repulsion	3361.62968807	Eh
Electronic Energy	-5423.19823902	Eh
One Electron Energy	-9519.94283007	Eh
Two Electron Energy	4096.74459104	Eh
Potential Energy	-4116.44748225	Eh
Kinetic Energy	2054.87893129	Eh
Virial Ratio	2.00325548
Dispersion correction	-0.025883791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.10659	35.49542	1.38883
y	6.50154	-5.37464	1.12691
z	-7.22800	7.39489	0.16689
μ [Debye]			4.56577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56855096	Eh
Final Single Point Energy	-2061.59443475
CPCM Dielectric	-0.05411461	Eh
Nuclear Repulsion	3361.62968807	Eh
Dispersion correction	-0.025883791	Eh

Report data

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