tetflupyrolimet_CONF1_water

Title:	tetflupyrolimet_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370257
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_CONF1_water
F	-4.768834	1.566394	0.669210
F	-5.741888	0.083693	1.884554
F	-3.883808	0.951339	2.526009
F	4.076431	1.932092	1.437989
O	0.948473	2.377721	-0.878439
O	2.266622	-1.058659	-1.505496
N	-0.345831	1.236191	-2.381195
N	2.530932	-0.101741	0.535013
C	-0.591028	-0.868535	-1.310282
C	0.372696	0.035956	-0.526417
C	-0.873589	-0.088771	-2.612231
C	0.364231	1.372047	-1.260378
C	-1.847819	-1.207421	-0.550173
C	1.810619	-0.447965	-0.553637
C	-0.484261	2.254175	-3.390947
C	-2.618887	-0.229245	0.068979
C	-2.268902	-2.531976	-0.474997
C	-3.783497	-0.573418	0.746453
C	-3.433285	-2.873781	0.194493
C	-4.198064	-1.896839	0.811069
C	3.917525	-0.277265	0.667500
C	-4.549160	0.501000	1.451314
C	4.691792	0.779425	1.133017
C	4.561109	-1.474817	0.371751
C	6.055280	0.679336	1.305377
C	5.935429	-1.587485	0.520607
C	6.683364	-0.515308	0.984729
H	-0.101687	-1.807257	-1.565951
H	0.046279	0.198766	0.503755
H	-0.376717	-0.549908	-3.468604
H	-1.939125	-0.036239	-2.841611
H	0.038604	1.963538	-4.303567
H	-0.070122	3.194036	-3.037399
H	-1.536043	2.406746	-3.632116
H	-1.677180	-3.306246	-0.947421
H	2.073426	0.484978	1.219229
H	-3.745624	-3.908012	0.241972
H	-5.100687	-2.179384	1.334492
H	3.986633	-2.327282	0.040097
H	6.615412	1.528041	1.675169
H	6.419595	-2.524515	0.282387
H	7.753844	-0.606033	1.107221
H	-2.307030	0.808300	0.028415

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	1.339779
F2	C22	1.335830
F3	C22	1.341815
F4	C23	1.341759
O5	C12	1.224172
O6	C14	1.219394
N7	C11	1.444794
N7	C15	1.440505
N7	C12	1.333745
N8	C21	1.403924
N8	C14	1.350511
N8	H36	1.010793
C9	H28	1.089046
C9	C13	1.507360
C9	C11	1.543679
C9	C10	1.536656
C10	H29	1.092845
C10	C12	1.524437
C10	C14	1.517413
C11	H31	1.091211
C11	H30	1.092201
C13	C16	1.390943
C13	C17	1.391908
C15	H34	1.089810
C15	H33	1.086207
C15	H32	1.091207
C16	H43	1.084159
C16	C18	1.390591
C17	C19	1.385942
C17	H35	1.082965
C18	C20	1.388339
C18	C22	1.495808
C19	H37	1.081408
C19	C20	1.385449
C20	H38	1.080986
C21	C24	1.391330
C21	C23	1.390248
C23	C25	1.377979
C24	C26	1.386942
C24	H39	1.080145
C25	H40	1.082032
C25	C27	1.387256
C26	C27	1.387220
C26	H41	1.081291
C27	H42	1.081278

Solvation input


CPCM Dielectric	-0.05047711Eh
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	-1393.21935143	Eh
Nuclear Repulsion	2457.39212315	Eh
Electronic Energy	-3850.61147457	Eh
One Electron Energy	-6794.30939565	Eh
Two Electron Energy	2943.69792108	Eh
Potential Energy	-2780.98347596	Eh
Kinetic Energy	1387.76412453	Eh
Virial Ratio	2.00393095
Dispersion correction	-0.020993273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.68197	-19.24380	-0.56183
y	-10.68884	8.60911	-2.07974
z	-19.13638	18.67953	-0.45685
μ [Debye]			5.59754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21935143	Eh
Final Single Point Energy	-1393.2403447
CPCM Dielectric	-0.05047711	Eh
Nuclear Repulsion	2457.39212315	Eh
Dispersion correction	-0.020993273	Eh

Report data

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