tetflupyrolimet_CONF23_gas

Title:	tetflupyrolimet_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/370287
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_CONF23_gas
F	-5.582406	-1.286559	-0.583554
F	-5.991504	-1.136893	1.525320
F	-5.726189	0.644947	0.345513
F	3.103518	-0.896050	2.210829
O	1.976311	2.535135	-1.926585
O	1.710363	-1.205993	-0.297433
N	-0.113055	1.908751	-2.608844
N	2.984284	0.654812	-0.050570
C	-0.617017	0.192032	-1.087030
C	0.657415	0.917995	-0.655191
C	-1.235541	1.152000	-2.115748
C	0.957158	1.887071	-1.794604
C	-1.557663	-0.204724	0.024626
C	1.829889	-0.004875	-0.335617
C	-0.245295	2.797278	-3.730470
C	-2.929573	-0.238985	-0.193163
C	-1.083612	-0.590816	1.277642
C	-3.809359	-0.624880	0.811541
C	-1.958364	-0.972547	2.279092
C	-3.325839	-0.990009	2.056872
C	4.161244	-0.018638	0.309120
C	-5.280117	-0.605835	0.529101
C	4.197984	-0.806814	1.453239
C	5.325011	0.111966	-0.436341
C	5.341595	-1.474506	1.838227
C	6.491166	-0.529580	-0.048539
C	6.495362	-1.332011	1.081420
H	-0.315088	-0.722263	-1.607586
H	0.472164	1.533175	0.235877
H	-1.731489	0.623034	-2.932799
H	-1.975442	1.818560	-1.656123
H	-0.562186	2.245801	-4.616683
H	0.713391	3.266019	-3.934541
H	-0.981336	3.580042	-3.531890
H	-0.023024	-0.613093	1.482815
H	3.062332	1.603685	-0.395217
H	-1.568342	-1.266927	3.243874
H	-3.995794	-1.290528	2.849514
H	5.307259	0.720070	-1.331949
H	5.326864	-2.086633	2.729897
H	7.389552	-0.413419	-0.638700
H	7.397188	-1.847281	1.382307
H	-3.328567	0.033483	-1.162820

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	1.338942
F2	C22	1.334371
F3	C22	1.340575
F4	C23	1.334077
O5	C12	1.214940
O6	C14	1.207654
N7	C12	1.344921
N7	C15	1.437015
N7	C11	1.440760
N8	C21	1.402906
N8	H36	1.012538
N8	C14	1.359804
C9	C13	1.509308
C9	C11	1.537001
C9	H28	1.094566
C9	C10	1.528949
C10	C12	1.525522
C10	H29	1.098529
C10	C14	1.525946
C11	H31	1.096819
C11	H30	1.092402
C13	C16	1.389512
C13	C17	1.394217
C15	H34	1.092662
C15	H32	1.090835
C15	H33	1.086481
C16	H43	1.083360
C16	C18	1.390097
C17	C19	1.383406
C17	H35	1.080481
C18	C22	1.497753
C18	C20	1.384904
C19	H37	1.081472
C19	C20	1.385523
C20	H38	1.080478
C21	C24	1.388209
C21	C23	1.389813
C23	C25	1.379085
C24	H39	1.082691
C24	C26	1.386322
C25	H40	1.081662
C25	C27	1.387170
C26	C27	1.385901
C26	H41	1.081148
C27	H42	1.081354

Total SCF energy

	Value	Units
Total Energy	-1393.20079305	Eh
Nuclear Repulsion	2455.07421524	Eh
Electronic Energy	-3848.27500828	Eh
One Electron Energy	-6789.26823916	Eh
Two Electron Energy	2940.99323088	Eh
Potential Energy	-2781.02073849	Eh
Kinetic Energy	1387.81994544	Eh
Virial Ratio	2.00387719
Dispersion correction	-0.020946656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.29579	-26.78310	0.51268
y	9.32430	-8.58281	0.74149
z	-12.52717	12.03610	-0.49107
μ [Debye]			2.60927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1393.20079305	Eh
Final Single Point Energy	-1393.2217397
Nuclear Repulsion	2455.07421524	Eh
Dispersion correction	-0.020946656	Eh

Report data

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