flumiclorac-pentyl_CONF57_gas

Title:	flumiclorac-pentyl_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364076
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_CONF57_gas
Cl	4.033664	2.559641	1.701318
F	-0.834613	3.353254	0.736964
O	-1.841085	-0.612776	2.432482
O	-1.722041	1.661657	-1.511731
O	3.224879	-0.177750	1.598509
O	3.053154	-1.777365	-0.515542
O	2.479487	-3.561108	0.721210
N	-1.424523	0.672808	0.555138
C	-5.845990	-0.897490	0.290740
C	-5.520304	-0.812559	-1.201126
C	-4.604889	-1.208331	1.129563
C	-4.521999	0.306253	-1.506156
C	-3.466987	-0.382209	0.654921
C	-3.434706	0.287411	-0.496640
C	-2.183690	-0.166428	1.374784
C	-2.127958	0.985884	-0.610417
C	-0.126072	1.119081	0.837624
C	0.899066	0.206440	1.053305
C	0.150443	2.471999	0.900715
C	2.186918	0.634233	1.337579
C	1.028396	-1.337811	-2.848683
C	1.431874	2.923852	1.142917
C	1.585822	-2.643136	-2.294127
C	2.442290	2.007998	1.366594
C	-0.373836	-1.504253	-3.426835
C	2.989303	-2.543750	-1.727666
C	-0.822326	-0.311636	-4.259198
C	2.982280	-1.531833	1.843519
C	2.795085	-2.408042	0.615295
H	-6.273536	0.053210	0.621873
H	-6.608785	-1.657556	0.465484
H	-5.101934	-1.766706	-1.534126
H	-6.434474	-0.658087	-1.775855
H	-4.789949	-1.028738	2.190872
H	-4.338178	-2.267489	1.051462
H	-4.106931	0.203870	-2.511562
H	-5.014509	1.283830	-1.487822
H	0.654867	-0.844874	0.998627
H	1.699741	-0.972255	-3.633507
H	1.017830	-0.561346	-2.078041
H	1.628177	-3.378963	-3.103739
H	0.913640	-3.071209	-1.545566
H	1.634849	3.985024	1.179184
H	-0.405644	-2.407019	-4.045098
H	-1.082793	-1.677539	-2.610972
H	3.404070	-3.537725	-1.553642
H	3.645828	-2.016407	-2.420433
H	-0.802007	0.611563	-3.682521
H	-0.173625	-0.176192	-5.126016
H	-1.838817	-0.445565	-4.630934
H	2.128987	-1.689404	2.512681
H	3.863888	-1.907442	2.367815

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	1.717213
F2	C19	1.331826
O3	C15	1.198052
O4	C16	1.197416
O5	C20	1.343415
O5	C28	1.397292
O6	C29	1.320282
O6	C26	1.435503
O7	C29	1.200159
N8	C16	1.396909
N8	C15	1.397309
N8	C17	1.401761
C9	C10	1.529362
C9	C11	1.529895
C9	H31	1.090913
C9	H30	1.093744
C10	H33	1.090817
C10	H32	1.093764
C10	C12	1.530162
C11	C13	1.484110
C11	H35	1.095012
C11	H34	1.092189
C12	H37	1.094787
C12	H36	1.092522
C12	C14	1.483807
C13	C15	1.487150
C13	C14	1.332489
C14	C16	1.486069
C17	C18	1.389367
C17	C19	1.382327
C18	H38	1.080687
C18	C20	1.386500
C19	C22	1.380181
C20	C24	1.397600
C21	H40	1.094029
C21	H39	1.095575
C21	C23	1.523853
C21	C25	1.525850
C22	C24	1.381941
C22	H43	1.081018
C23	C26	1.516745
C23	H42	1.093352
C23	H41	1.094855
C25	H45	1.094660
C25	H44	1.094645
C25	C27	1.521942
C26	H47	1.090432
C26	H46	1.091010
C27	H49	1.091115
C27	H48	1.088699
C27	H50	1.090586
C28	C29	1.520302
C28	H52	1.092337
C28	H51	1.095772

Total SCF energy

	Value	Units
Total Energy	-1805.18565459	Eh
Nuclear Repulsion	3093.28129609	Eh
Electronic Energy	-4898.46695068	Eh
One Electron Energy	-8624.28051490	Eh
Two Electron Energy	3725.81356422	Eh
Potential Energy	-3604.20782395	Eh
Kinetic Energy	1799.02216936	Eh
Virial Ratio	2.00342602
Dispersion correction	-0.029240216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.82176	27.61303	-1.20873
y	-29.53655	28.91095	-0.62560
z	-32.54885	31.82302	-0.72583
μ [Debye]			3.92066

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18565459	Eh
Final Single Point Energy	-1805.21489481
Nuclear Repulsion	3093.28129609	Eh
Dispersion correction	-0.029240216	Eh

Report data

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