tetflupyrolimet_CONF16_water

Title:	tetflupyrolimet_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370252
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H16F4N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tetflupyrolimet_CONF16_water
F	-5.870152	-0.360296	1.994413
F	-4.411012	-1.939703	2.008903
F	-4.092114	-0.171125	3.186731
F	3.011885	-0.653119	2.319884
O	1.678988	1.561166	-2.924532
O	1.997230	-1.330996	-0.388852
N	0.118566	-0.070002	-3.292500
N	2.677433	0.787892	-0.001014
C	-0.644829	-0.516277	-1.092075
C	0.541586	0.458144	-1.069790
C	-0.720147	-0.989287	-2.558088
C	0.859492	0.740125	-2.534424
C	-1.931099	0.105328	-0.614314
C	1.794876	-0.129251	-0.445139
C	0.199813	-0.147086	-4.728138
C	-2.635478	-0.495415	0.420643
C	-2.454665	1.259372	-1.195589
C	-3.843313	0.036452	0.860235
C	-3.654964	1.791373	-0.754632
C	-4.358101	1.184411	0.275941
C	3.958183	0.438838	0.470656
C	-4.555940	-0.609145	2.004992
C	4.107421	-0.295242	1.639018
C	5.102110	0.838461	-0.208548
C	5.348806	-0.652330	2.124215
C	6.359510	0.505718	0.272055
C	6.481156	-0.245822	1.432411
H	-0.435758	-1.375140	-0.456347
H	0.297854	1.404539	-0.580300
H	-0.349269	-2.010972	-2.667472
H	-1.738494	-0.967656	-2.949390
H	-0.788536	-0.020898	-5.170257
H	0.595147	-1.114736	-5.040466
H	0.851645	0.634034	-5.109248
H	-1.926911	1.754903	-2.001629
H	2.502337	1.763363	-0.198644
H	-4.049940	2.685805	-1.216904
H	-5.294696	1.611917	0.607117
H	4.996143	1.411978	-1.120482
H	5.426244	-1.230036	3.035950
H	7.241513	0.824318	-0.266162
H	7.458960	-0.516137	1.807233
H	-2.229992	-1.390087	0.877178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.337606
F2	C22	1.338433
F3	C22	1.342946
F4	C23	1.338601
O5	C12	1.223873
O6	C14	1.219962
N7	C15	1.440000
N7	C11	1.444952
N7	C12	1.334150
N8	H36	1.010574
N8	C21	1.408770
N8	C14	1.348075
C9	H28	1.088810
C9	C11	1.542273
C9	C13	1.506366
C9	C10	1.535439
C10	C12	1.525035
C10	H29	1.093009
C10	C14	1.518538
C11	H31	1.091153
C11	H30	1.092408
C13	C17	1.394209
C13	C16	1.388588
C15	H33	1.090956
C15	H34	1.086406
C15	H32	1.090058
C16	H43	1.083181
C16	C18	1.391039
C17	C19	1.384986
C17	H35	1.083409
C18	C20	1.387161
C18	C22	1.495026
C19	C20	1.387402
C19	H37	1.081531
C20	H38	1.081503
C21	C23	1.387882
C21	C24	1.389095
C23	C25	1.379842
C24	C26	1.386633
C24	H39	1.082485
C25	H40	1.082128
C25	C27	1.387825
C26	H41	1.081255
C26	C27	1.387817
C27	H42	1.081509

Solvation input


CPCM Dielectric	-0.04998506Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1393.21905685	Eh
Nuclear Repulsion	2446.19113944	Eh
Electronic Energy	-3839.41019629	Eh
One Electron Energy	-6772.22756269	Eh
Two Electron Energy	2932.81736640	Eh
Potential Energy	-2780.98960090	Eh
Kinetic Energy	1387.77054405	Eh
Virial Ratio	2.00392609
Dispersion correction	-0.021024808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.94826	-22.09300	-0.14474
y	6.23498	-5.12957	1.10541
z	-27.83855	26.40173	-1.43681
μ [Debye]			4.62252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21905685	Eh
Final Single Point Energy	-1393.24008166
CPCM Dielectric	-0.04998506	Eh
Nuclear Repulsion	2446.19113944	Eh
Dispersion correction	-0.021024808	Eh

Report data

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