flumiclorac-pentyl_CONF50_gas

Title:	flumiclorac-pentyl_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364082
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF50_gas
Cl	3.914430	1.198285	-2.198818
F	-0.900933	2.515311	-1.631662
O	-2.193908	-1.670272	-2.068615
O	-1.832812	1.603959	1.078450
O	2.939541	-1.338683	-1.327502
O	2.795253	-1.476036	1.283024
O	2.285085	-3.660552	1.307549
N	-1.650106	0.064846	-0.639705
C	-6.186033	-0.986563	0.017202
C	-5.823640	-0.522244	1.428178
C	-4.991029	-1.616913	-0.701697
C	-4.739926	0.557246	1.408396
C	-3.778189	-0.795346	-0.462410
C	-3.671781	0.164070	0.455982
C	-2.487684	-0.907689	-1.193134
C	-2.305817	0.746622	0.388731
C	-0.329680	0.316503	-1.040875
C	0.636841	-0.679503	-0.964533
C	0.027471	1.567635	-1.508387
C	1.948792	-0.431669	-1.340306
C	1.357562	0.822200	2.509459
C	1.332854	1.850184	-1.855004
C	2.611472	0.127343	3.030185
C	2.287237	0.854253	-1.770172
C	1.303228	2.313152	2.826239
C	2.663052	-1.349233	2.704664
C	2.327968	3.137072	2.057476
C	2.710840	-2.606426	-0.786515
C	2.564369	-2.647720	0.728134
H	-7.010780	-1.699607	0.056265
H	-6.543258	-0.130998	-0.563166
H	-6.710729	-0.147259	1.940273
H	-5.467176	-1.377233	2.009960
H	-4.813761	-2.635623	-0.341782
H	-5.180491	-1.712022	-1.773162
H	-5.157900	1.522592	1.104142
H	-4.320710	0.717308	2.404475
H	0.331971	-1.650468	-0.600030
H	0.478393	0.332521	2.939978
H	1.276405	0.690560	1.427763
H	2.655386	0.221799	4.119913
H	3.515389	0.608360	2.647430
H	1.600420	2.838412	-2.202218
H	0.303045	2.676975	2.585404
H	1.434908	2.466701	3.902388
H	3.516543	-1.835586	3.183684
H	1.758281	-1.861186	3.041956
H	2.223435	4.199966	2.276207
H	3.354077	2.857737	2.300296
H	2.199799	3.007675	0.981056
H	3.584618	-3.205819	-1.049404
H	1.845158	-3.109256	-1.232804

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.717513
F2	C19	1.332374
O3	C15	1.197624
O4	C16	1.197695
O5	C28	1.397191
O5	C20	1.343288
O6	C26	1.433393
O6	C29	1.316835
O7	C29	1.199812
N8	C16	1.397303
N8	C17	1.402781
N8	C15	1.397728
C9	H31	1.093814
C9	C10	1.528978
C9	H30	1.090947
C9	C11	1.530422
C10	H33	1.093866
C10	H32	1.090771
C10	C12	1.529747
C11	C13	1.484322
C11	H35	1.092236
C11	H34	1.094867
C12	H37	1.092490
C12	H36	1.095064
C12	C14	1.484120
C13	C15	1.487273
C13	C14	1.332383
C14	C16	1.486522
C17	C19	1.382554
C17	C18	1.389971
C18	H38	1.081009
C18	C20	1.387026
C19	C22	1.379856
C20	C24	1.397471
C21	H40	1.092695
C21	C25	1.525202
C21	C23	1.525212
C21	H39	1.094564
C22	C24	1.381999
C22	H43	1.081085
C23	H41	1.094695
C23	C26	1.512911
C23	H42	1.093135
C25	H45	1.094995
C25	C27	1.523133
C25	H44	1.091208
C26	H46	1.092907
C26	H47	1.092919
C27	H48	1.090190
C27	H50	1.091719
C27	H49	1.090820
C28	H51	1.091728
C28	C29	1.522275
C28	H52	1.096092

Total SCF energy

	Value	Units
Total Energy	-1805.18602278	Eh
Nuclear Repulsion	3118.28342267	Eh
Electronic Energy	-4923.46944545	Eh
One Electron Energy	-8674.45265260	Eh
Two Electron Energy	3750.98320715	Eh
Potential Energy	-3604.20440117	Eh
Kinetic Energy	1799.01837839	Eh
Virial Ratio	2.00342834
Dispersion correction	-0.030462798	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40298	17.07618	-1.32680
y	-0.89477	0.82291	-0.07186
z	32.41007	-31.69813	0.71194
μ [Debye]			3.83164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18602278	Eh
Final Single Point Energy	-1805.21648558
Nuclear Repulsion	3118.28342267	Eh
Dispersion correction	-0.030462798	Eh

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