flumorph_Z_CONF4_gas

Title:	flumorph_Z_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399162
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_CONF4_gas
F	-6.624629	0.544889	0.239899
O	3.197319	-2.738353	2.387550
O	0.974862	-2.652418	-1.898194
O	2.816850	1.905254	-1.883399
O	2.652325	3.585298	0.055503
N	1.523989	-2.089520	0.222106
C	1.213782	-1.617563	1.554045
C	2.937362	-2.334863	0.014983
C	1.819135	-2.563936	2.580751
C	3.471301	-3.246454	1.105935
C	0.653286	-2.199085	-0.813902
C	-1.168800	-0.511067	-0.351248
C	-0.758105	-1.764833	-0.596518
C	-0.219941	0.615842	-0.248619
C	-2.607291	-0.221623	-0.176159
C	0.825343	0.739512	-1.173209
C	-0.316805	1.544053	0.774571
C	1.779062	1.730996	-1.049680
C	-3.440708	-1.110154	0.502497
C	-3.170605	0.944409	-0.694562
C	1.686643	2.654991	0.013163
C	0.633348	2.552649	0.906919
C	-4.795698	-0.863167	0.645186
C	-4.524002	1.206247	-0.564850
C	-5.318659	0.294675	0.103716
C	2.960352	1.011287	-2.959211
C	2.595220	4.563506	1.059449
H	0.136482	-1.573685	1.698551
H	1.608008	-0.604683	1.694860
H	3.473041	-1.377283	0.033386
H	3.084596	-2.787234	-0.963155
H	1.681036	-2.158737	3.584691
H	1.293727	-3.529975	2.531136
H	3.036348	-4.249373	0.983176
H	4.555096	-3.338673	1.020373
H	-1.494003	-2.536659	-0.793380
H	0.864635	0.051564	-2.006615
H	-1.123038	1.480390	1.493818
H	-3.019808	-2.003677	0.945410
H	-2.542853	1.653100	-1.218496
H	0.536237	3.253976	1.724357
H	-5.435619	-1.553221	1.178277
H	-4.959611	2.105400	-0.979131
H	3.870478	1.299924	-3.479610
H	2.122427	1.071156	-3.660755
H	3.057726	-0.027594	-2.627642
H	1.680908	5.162853	1.001470
H	3.449196	5.218000	0.901223
H	2.667613	4.132447	2.063248

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	1.336679
O2	C10	1.405621
O2	C9	1.402547
O3	C11	1.218446
O4	C26	1.406109
O4	C18	1.342556
O5	C21	1.341568
O5	C27	1.402875
N6	C7	1.446732
N6	C8	1.449385
N6	C11	1.357734
C7	H29	1.095979
C7	C9	1.521906
C7	H28	1.087834
C8	C10	1.518639
C8	H31	1.087691
C8	H30	1.097383
C9	H32	1.091400
C9	H33	1.100794
C10	H35	1.091071
C10	H34	1.100046
C11	C13	1.492600
C12	C15	1.477731
C12	C13	1.341923
C12	C14	1.476750
C13	H36	1.084443
C14	C17	1.384874
C14	C16	1.400992
C15	C19	1.394505
C15	C20	1.394882
C16	H37	1.081380
C16	C18	1.381260
C17	C22	1.391967
C17	H38	1.082304
C18	C21	1.411362
C19	H39	1.082457
C19	C23	1.384688
C20	H40	1.082045
C20	C24	1.384582
C21	C22	1.385173
C22	H41	1.081432
C23	C25	1.381042
C23	H42	1.081600
C24	C25	1.381819
C24	H43	1.081601
C26	H46	1.094849
C26	H44	1.087408
C26	H45	1.094471
C27	H47	1.094781
C27	H48	1.087508
C27	H49	1.094836

Total SCF energy

	Value	Units
Total Energy	-1269.05195654	Eh
Nuclear Repulsion	2514.56769188	Eh
Electronic Energy	-3783.61964842	Eh
One Electron Energy	-6729.40758658	Eh
Two Electron Energy	2945.78793816	Eh
Potential Energy	-2532.81718507	Eh
Kinetic Energy	1263.76522853	Eh
Virial Ratio	2.00418331
Dispersion correction	-0.026725300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.71594	-23.47337	0.24257
y	-0.78024	1.52920	0.74895
z	4.61938	-3.68503	0.93435
μ [Debye]			3.10555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1269.05195654	Eh
Final Single Point Energy	-1269.07868184
Nuclear Repulsion	2514.56769188	Eh
Dispersion correction	-0.026725300	Eh

Report data

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