flumorph_Z_CONF11_gas

Title:	flumorph_Z_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399164
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H22FNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
flumorph_Z_CONF11_gas
F	-6.244580	0.447963	-1.508836
O	3.647744	-3.312730	-0.342913
O	0.366590	-2.273767	3.033030
O	1.267774	2.868219	-2.136144
O	2.774981	3.507374	-0.157743
N	1.522864	-2.161278	1.093480
C	1.639725	-1.949056	-0.332493
C	2.791768	-2.429645	1.740462
C	2.404815	-3.106615	-0.958718
C	3.500567	-3.569424	1.031072
C	0.394497	-2.037227	1.838921
C	-1.127171	-0.471456	0.545108
C	-0.873472	-1.634388	1.162912
C	-0.114868	0.595067	0.414676
C	-2.468140	-0.219596	-0.026372
C	0.056394	1.243874	-0.817057
C	0.690982	0.962185	1.477440
C	1.028927	2.209047	-0.989889
C	-3.176895	-1.233993	-0.668836
C	-3.064583	1.037354	0.077220
C	1.859973	2.560555	0.096619
C	1.674432	1.934544	1.316597
C	-4.449885	-1.019114	-1.170054
C	-4.337768	1.270025	-0.415779
C	-5.014993	0.233244	-1.029939
C	0.468466	2.571444	-3.250721
C	3.636824	3.900491	0.877740
H	2.157368	-1.003289	-0.529821
H	0.654015	-1.884411	-0.788082
H	2.617752	-2.679865	2.784454
H	3.411489	-1.525023	1.706656
H	1.787106	-4.016068	-0.902653
H	2.596461	-2.896724	-2.012600
H	4.501969	-3.705039	1.442810
H	2.939563	-4.501405	1.195790
H	-1.691786	-2.323285	1.341524
H	-0.584606	0.961749	-1.642126
H	0.551308	0.511050	2.450668
H	-2.720091	-2.207277	-0.794030
H	-2.530309	1.842284	0.564945
H	2.282597	2.201068	2.170023
H	-4.993392	-1.809096	-1.670353
H	-4.802167	2.242206	-0.320254
H	0.814733	3.211573	-4.058764
H	-0.590916	2.779502	-3.069042
H	0.567862	1.527606	-3.566386
H	4.252932	3.071622	1.240726
H	3.095670	4.331128	1.726202
H	4.291500	4.662568	0.461640

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	C25	1.336911
O2	C10	1.405485
O2	C9	1.402345
O3	C11	1.217631
O4	C18	1.343673
O4	C26	1.403300
O5	C21	1.341047
O5	C27	1.403403
N6	C8	1.449387
N6	C7	1.446407
N6	C11	1.358044
C7	H28	1.096069
C7	C9	1.522322
C7	H29	1.087826
C8	H30	1.087571
C8	H31	1.097059
C8	C10	1.518133
C9	H33	1.091535
C9	H32	1.100824
C10	H35	1.100203
C10	H34	1.091204
C11	C13	1.492318
C12	C15	1.479264
C12	C13	1.341065
C12	C14	1.476225
C13	H36	1.084490
C14	C17	1.383343
C14	C16	1.402657
C15	C19	1.394308
C15	C20	1.395134
C16	H37	1.082227
C16	C18	1.381032
C17	C22	1.392310
C17	H38	1.081760
C18	C21	1.412337
C19	H39	1.082416
C19	C23	1.384881
C20	C24	1.384985
C20	H40	1.082237
C21	C22	1.383713
C22	H41	1.081312
C23	C25	1.381079
C23	H42	1.081559
C24	H43	1.081632
C24	C25	1.382296
C26	H46	1.095044
C26	H45	1.094799
C26	H44	1.087474
C27	H49	1.087429
C27	H48	1.094616
C27	H47	1.094702

Total SCF energy

	Value	Units
Total Energy	-1269.05139881	Eh
Nuclear Repulsion	2502.78021898	Eh
Electronic Energy	-3771.83161779	Eh
One Electron Energy	-6705.73215521	Eh
Two Electron Energy	2933.90053742	Eh
Potential Energy	-2532.81528528	Eh
Kinetic Energy	1263.76388648	Eh
Virial Ratio	2.00418394
Dispersion correction	-0.025955379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.55590	-22.99514	0.56077
y	-1.54010	2.12804	0.58794
z	-0.81125	-0.16877	-0.98003
μ [Debye]			3.23577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05139881	Eh
Final Single Point Energy	-1269.07735418
Nuclear Repulsion	2502.78021898	Eh
Dispersion correction	-0.025955379	Eh

Report data

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