tetflupyrolimet_CONF9_water

Title:	tetflupyrolimet_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370240
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_CONF9_water
F	-5.833579	-0.097367	0.129605
F	-5.279817	-1.984054	-0.728961
F	-5.837979	-1.869791	1.344908
F	5.062130	1.538860	0.722234
O	2.042784	2.522060	-1.880317
O	1.871294	-0.975683	-1.311649
N	-0.186250	2.266446	-2.345473
N	2.695705	0.237605	0.416312
C	-0.697412	0.389150	-1.057846
C	0.647801	0.962985	-0.622271
C	-1.332660	1.567943	-1.805278
C	0.949367	2.008839	-1.688927
C	-1.566567	-0.185210	0.028442
C	1.784764	-0.032936	-0.543089
C	-0.354778	3.334957	-3.297243
C	-2.911722	-0.423676	-0.235158
C	-1.068683	-0.530562	1.281814
C	-3.737788	-0.985729	0.730697
C	-1.895469	-1.083208	2.248113
C	-3.235654	-1.313918	1.982368
C	3.881265	-0.485760	0.623927
C	-5.169946	-1.235550	0.378282
C	5.079110	0.199109	0.787658
C	3.906709	-1.874393	0.705935
C	6.272936	-0.447380	1.026030
C	5.100988	-2.542524	0.927483
C	6.282392	-1.833015	1.088234
H	-0.508601	-0.397799	-1.794507
H	0.546219	1.510750	0.322879
H	-1.995219	1.247549	-2.608915
H	-1.903863	2.216091	-1.133299
H	-0.863550	4.188433	-2.845809
H	-0.948698	2.988579	-4.141908
H	0.612193	3.662538	-3.668865
H	-0.026204	-0.372300	1.524712
H	2.580225	1.098176	0.933543
H	-1.490134	-1.340171	3.217336
H	-3.863833	-1.747045	2.748127
H	2.987131	-2.434568	0.616323
H	7.181107	0.127145	1.151575
H	5.102629	-3.622047	0.987506
H	7.212968	-2.353199	1.269074
H	-3.314337	-0.173636	-1.210062

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	1.340787
F2	C22	1.341013
F3	C22	1.335251
F4	C23	1.341455
O5	C12	1.222942
O6	C14	1.219403
N7	C12	1.336802
N7	C15	1.440827
N7	C11	1.447057
N8	C14	1.350354
N8	H36	1.010666
N8	C21	1.404248
C9	H28	1.094353
C9	C13	1.505105
C9	C11	1.533541
C9	C10	1.525978
C10	C14	1.513543
C10	C12	1.523978
C10	H29	1.097121
C11	H30	1.089711
C11	H31	1.094497
C13	C16	1.391328
C13	C17	1.392156
C15	H33	1.089118
C15	H32	1.091358
C15	H34	1.086483
C16	C18	1.389663
C16	H43	1.084000
C17	C19	1.386624
C17	H35	1.082039
C18	C22	1.495889
C18	C20	1.387994
C19	H37	1.081536
C19	C20	1.385620
C20	H38	1.081016
C21	C24	1.391285
C21	C23	1.389491
C23	C25	1.378401
C24	C26	1.386285
C24	H39	1.080486
C25	C27	1.387063
C25	H40	1.081950
C26	H41	1.081192
C26	C27	1.387429
C27	H42	1.081326

Solvation input


CPCM Dielectric	-0.05661636Eh
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	-1393.22080981	Eh
Nuclear Repulsion	2436.82971269	Eh
Electronic Energy	-3830.05052250	Eh
One Electron Energy	-6752.83559755	Eh
Two Electron Energy	2922.78507505	Eh
Potential Energy	-2780.98622468	Eh
Kinetic Energy	1387.76541487	Eh
Virial Ratio	2.00393106
Dispersion correction	-0.021003929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.90162	-21.68951	-0.78789
y	7.64671	-7.07017	0.57655
z	-5.04372	6.70865	1.66492
μ [Debye]			4.90583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.22080981	Eh
Final Single Point Energy	-1393.24181374
CPCM Dielectric	-0.05661636	Eh
Nuclear Repulsion	2436.82971269	Eh
Dispersion correction	-0.021003929	Eh

Report data

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