tetflupyrolimet_CONF10_water

Title:	tetflupyrolimet_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370256
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_CONF10_water
F	-4.132841	0.407861	2.883435
F	-3.046122	-1.427294	3.135090
F	-1.983163	0.416283	2.817618
F	3.896305	2.206007	0.714533
O	2.042505	1.548762	-2.859798
O	1.634378	-1.397475	-1.032560
N	0.050795	0.936204	-3.813612
N	1.882657	0.465298	0.239135
C	-0.881531	-0.339697	-2.096412
C	0.270792	0.497868	-1.549581
C	-1.223356	0.386922	-3.403506
C	0.922532	1.060520	-2.808400
C	-2.068033	-0.542009	-1.194380
C	1.314388	-0.254786	-0.753221
C	0.221054	1.511743	-5.123593
C	-2.011591	-0.298770	0.173165
C	-3.260998	-1.016452	-1.736283
C	-3.126642	-0.513731	0.973287
C	-4.372150	-1.232015	-0.937220
C	-4.313195	-0.981441	0.423739
C	2.990353	0.061853	1.000903
C	-3.065519	-0.274736	2.447818
C	4.010150	0.976546	1.240562
C	3.112055	-1.208432	1.556118
C	5.118357	0.670305	1.999849
C	4.229475	-1.539668	2.308599
C	5.230501	-0.605830	2.533029
H	-0.486643	-1.324224	-2.365824
H	-0.107233	1.359053	-0.984754
H	-1.610324	-0.286406	-4.167858
H	-1.959428	1.181590	-3.246996
H	-0.030594	0.778976	-5.889419
H	1.253439	1.818669	-5.266250
H	-0.423908	2.381904	-5.254988
H	-3.328909	-1.222956	-2.797287
H	1.593273	1.429712	0.324315
H	-5.290348	-1.596252	-1.377501
H	-5.187396	-1.152175	1.038620
H	2.325931	-1.936107	1.418223
H	5.884261	1.417460	2.161537
H	4.308546	-2.532227	2.730467
H	6.096993	-0.863074	3.126614
H	-1.094844	0.061910	0.619095

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	1.339730
F2	C22	1.342054
F3	C22	1.336321
F4	C23	1.342103
O5	C12	1.222850
O6	C14	1.219082
N7	C12	1.336350
N7	C15	1.440931
N7	C11	1.446844
N8	C21	1.403584
N8	C14	1.351377
N8	H36	1.010492
C9	C11	1.534052
C9	C13	1.504121
C9	H28	1.094446
C9	C10	1.525905
C10	C12	1.525112
C10	C14	1.513199
C10	H29	1.097074
C11	H31	1.094438
C11	H30	1.089655
C13	C17	1.393528
C13	C16	1.390155
C15	H32	1.089387
C15	H33	1.086450
C15	H34	1.091064
C16	H43	1.081374
C16	C18	1.389152
C17	C19	1.385506
C17	H35	1.083044
C18	C20	1.388763
C18	C22	1.495024
C19	C20	1.385089
C19	H37	1.081482
C20	H38	1.082338
C21	C24	1.391653
C21	C23	1.390714
C23	C25	1.377833
C24	C26	1.387290
C24	H39	1.080054
C25	H40	1.082124
C25	C27	1.387580
C26	C27	1.387255
C26	H41	1.081387
C27	H42	1.081354

Solvation input


CPCM Dielectric	-0.05641905Eh
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	-1393.22089426	Eh
Nuclear Repulsion	2487.94152086	Eh
Electronic Energy	-3881.16241513	Eh
One Electron Energy	-6855.42057088	Eh
Two Electron Energy	2974.25815576	Eh
Potential Energy	-2780.98395577	Eh
Kinetic Energy	1387.76306151	Eh
Virial Ratio	2.00393283
Dispersion correction	-0.021090623	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02035	-8.44094	-2.42059
y	-2.17613	2.58938	0.41326
z	-27.31608	26.27615	-1.03994
μ [Debye]			6.77831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.22089426	Eh
Final Single Point Energy	-1393.24198488
CPCM Dielectric	-0.05641905	Eh
Nuclear Repulsion	2487.94152086	Eh
Dispersion correction	-0.021090623	Eh

Report data

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