tetflupyrolimet_CONF5_gas

Title:	tetflupyrolimet_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370286
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_CONF5_gas
F	-4.811170	-2.624423	0.920118
F	-4.398507	-1.557097	2.738970
F	-6.157174	-1.085337	1.594405
F	4.656807	2.048121	0.782893
O	1.498156	2.505576	-1.396521
O	1.590001	-1.598607	-0.328431
N	0.088096	1.245639	-2.688110
N	2.755770	0.310474	0.106850
C	-0.756583	-0.274870	-1.098629
C	0.429979	0.498594	-0.515391
C	-0.655146	0.010179	-2.608004
C	0.754520	1.560697	-1.559382
C	-2.073236	0.159246	-0.507029
C	1.652339	-0.392840	-0.248536
C	0.263026	1.935872	-3.935994
C	-2.859590	-0.765895	0.165238
C	-2.531188	1.472370	-0.605416
C	-4.077189	-0.398606	0.727158
C	-3.742121	1.841100	-0.045907
C	-4.521687	0.910232	0.624202
C	4.004397	-0.186431	0.487177
C	-4.867388	-1.417556	1.493041
C	4.979583	0.745152	0.843769
C	4.353307	-1.534607	0.552122
C	6.242354	0.386368	1.252088
C	5.625238	-1.907203	0.962773
C	6.571443	-0.959857	1.313705
H	-0.627717	-1.341180	-0.918034
H	0.175045	0.995287	0.425921
H	-0.126140	-0.795252	-3.128976
H	-1.637496	0.115812	-3.073587
H	0.895495	2.805784	-3.780474
H	-0.698134	2.265371	-4.333803
H	0.736629	1.287977	-4.677334
H	-1.943893	2.220233	-1.124146
H	2.683860	1.318031	0.037302
H	-4.083188	2.864153	-0.129576
H	-5.465532	1.212680	1.055796
H	3.633716	-2.290123	0.285867
H	6.953505	1.156905	1.517479
H	5.871088	-2.959427	1.006331
H	7.559801	-1.258871	1.633699
H	-2.510318	-1.787923	0.246019

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	1.337135
F2	C22	1.338529
F3	C22	1.335737
F4	C23	1.343733
O5	C12	1.213390
O6	C14	1.210018
N7	C11	1.444018
N7	C12	1.348113
N7	C15	1.436745
N8	C21	1.396650
N8	C14	1.355917
N8	H36	1.012511
C9	C11	1.539401
C9	H28	1.089146
C9	C13	1.507323
C9	C10	1.531778
C10	H29	1.094424
C10	C12	1.524240
C10	C14	1.536239
C11	H31	1.092217
C11	H30	1.095435
C13	C17	1.394165
C13	C16	1.387869
C15	H34	1.092544
C15	H32	1.086715
C15	H33	1.091169
C16	C18	1.390397
C16	H43	1.083078
C17	H35	1.083188
C17	C19	1.383969
C18	C22	1.499750
C18	C20	1.386086
C19	H37	1.081649
C19	C20	1.386825
C20	H38	1.081014
C21	C24	1.394107
C21	C23	1.394988
C23	C25	1.374788
C24	C26	1.387541
C24	H39	1.076804
C25	H40	1.081617
C25	C27	1.387234
C26	C27	1.384168
C26	H41	1.081441
C27	H42	1.081044

Total SCF energy

	Value	Units
Total Energy	-1393.20430182	Eh
Nuclear Repulsion	2435.39210173	Eh
Electronic Energy	-3828.59640355	Eh
One Electron Energy	-6749.50083490	Eh
Two Electron Energy	2920.90443136	Eh
Potential Energy	-2781.00685050	Eh
Kinetic Energy	1387.80254868	Eh
Virial Ratio	2.00389231
Dispersion correction	-0.020732624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.60950	-20.66768	-0.05818
y	8.41829	-7.92959	0.48870
z	-19.76634	18.62761	-1.13873
μ [Debye]			3.15318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20430182	Eh
Final Single Point Energy	-1393.22503444
Nuclear Repulsion	2435.39210173	Eh
Dispersion correction	-0.020732624	Eh

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