tetflupyrolimet_CONF8_water

Title:	tetflupyrolimet_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370241
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_CONF8_water
F	-4.554327	-2.691246	1.042761
F	-5.264182	-1.296795	2.516913
F	-6.177964	-1.362492	0.575311
F	4.539125	2.030888	1.239415
O	1.646801	2.419265	-1.801083
O	1.995145	-1.242340	-1.105157
N	0.039424	1.139823	-2.811106
N	2.675157	0.256400	0.465621
C	-0.681991	-0.224478	-1.017604
C	0.547752	0.597671	-0.609971
C	-0.765753	-0.031076	-2.545985
C	0.820377	1.516891	-1.796818
C	-1.949844	0.209922	-0.326345
C	1.800554	-0.240771	-0.437546
C	0.100021	1.696626	-4.138060
C	-2.838232	-0.763711	0.122386
C	-2.285882	1.549642	-0.154032
C	-4.037035	-0.406427	0.722664
C	-3.485125	1.906481	0.445791
C	-4.368313	0.934687	0.884359
C	3.985113	-0.184170	0.691886
C	-4.999405	-1.442888	1.210459
C	4.932554	0.753231	1.097334
C	4.401807	-1.507410	0.565172
C	6.243015	0.424383	1.359529
C	5.723430	-1.852009	0.812388
C	6.645372	-0.895186	1.207153
H	-0.529197	-1.280932	-0.800634
H	0.371073	1.206741	0.279311
H	-0.368830	-0.896545	-3.081712
H	-1.788930	0.126983	-2.889295
H	0.718089	2.590045	-4.141802
H	-0.899397	1.964413	-4.479183
H	0.521589	0.976342	-4.841000
H	-1.615740	2.335877	-0.479729
H	2.416795	1.131907	0.898514
H	-3.731756	2.951992	0.572528
H	-5.300056	1.228894	1.350653
H	3.699491	-2.277221	0.287654
H	6.937358	1.193727	1.670947
H	6.025991	-2.884626	0.703140
H	7.672946	-1.168881	1.402748
H	-2.573593	-1.805368	-0.007000

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	1.335895
F2	C22	1.340997
F3	C22	1.341223
F4	C23	1.344389
O5	C12	1.223631
O6	C14	1.219307
N7	C15	1.440315
N7	C11	1.445546
N7	C12	1.334484
N8	C21	1.400458
N8	C14	1.351969
N8	H36	1.010277
C9	C11	1.542844
C9	H28	1.089274
C9	C13	1.507977
C9	C10	1.534393
C10	H29	1.092247
C10	C12	1.525744
C10	C14	1.517310
C11	H31	1.090750
C11	H30	1.092514
C13	C17	1.391928
C13	C16	1.392320
C15	H32	1.086379
C15	H34	1.091171
C15	H33	1.089455
C16	H43	1.082508
C16	C18	1.387485
C17	C19	1.387554
C17	H35	1.083206
C18	C22	1.496112
C18	C20	1.390855
C19	H37	1.081657
C19	C20	1.384466
C20	H38	1.082651
C21	C24	1.393074
C21	C23	1.393109
C23	C25	1.376298
C24	H39	1.078366
C24	C26	1.388003
C25	H40	1.082120
C25	C27	1.387938
C26	C27	1.386119
C26	H41	1.081562
C27	H42	1.081238

Solvation input


CPCM Dielectric	-0.04741594Eh
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	-1393.21951014	Eh
Nuclear Repulsion	2426.70064650	Eh
Electronic Energy	-3819.92015663	Eh
One Electron Energy	-6732.57327098	Eh
Two Electron Energy	2912.65311435	Eh
Potential Energy	-2780.97116821	Eh
Kinetic Energy	1387.75165808	Eh
Virial Ratio	2.00394008
Dispersion correction	-0.020784864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.29195	-21.80122	-0.50926
y	8.00340	-7.69492	0.30848
z	-17.34012	17.25914	-0.08098
μ [Debye]			1.52733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.21951014	Eh
Final Single Point Energy	-1393.240295
CPCM Dielectric	-0.04741594	Eh
Nuclear Repulsion	2426.7006465	Eh
Dispersion correction	-0.020784864	Eh

Report data

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