flumiclorac-pentyl_CONF367_gas

Title:	flumiclorac-pentyl_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364103
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_CONF367_gas
Cl	3.853574	2.914876	2.487719
F	-1.167850	2.788047	2.297686
O	-2.101838	2.835756	-0.618506
O	-1.022443	-1.333083	0.871436
O	3.609066	0.909560	0.461750
O	2.562077	-2.208086	-0.757291
O	3.157751	-1.697747	1.345144
N	-1.226639	0.898392	0.292827
C	-5.237539	-0.201024	-1.890602
C	-5.243897	-1.279259	-0.806551
C	-4.550971	1.080973	-1.414981
C	-3.826191	-1.694342	-0.408949
C	-3.298815	0.733930	-0.698100
C	-2.977913	-0.484862	-0.266820
C	-2.190441	1.669939	-0.365355
C	-1.640869	-0.430882	0.379169
C	-0.016743	1.391604	0.805840
C	1.193441	0.909506	0.324949
C	-0.011819	2.342657	1.807836
C	2.399103	1.347488	0.852293
C	0.164266	-3.204710	-2.162312
C	1.174775	2.830381	2.317799
C	1.262683	-4.054138	-1.533702
C	2.373130	2.330733	1.844659
C	-0.525516	-3.902014	-3.327564
C	1.924596	-3.421403	-0.329555
C	-1.598365	-3.040593	-3.977673
C	3.660084	-0.159763	-0.435845
C	3.099485	-1.438014	0.180823
H	-4.716067	-0.580716	-2.774345
H	-6.258200	0.021579	-2.204616
H	-5.767217	-0.900771	0.076126
H	-5.802550	-2.152031	-1.147433
H	-4.338118	1.749644	-2.251899
H	-5.205562	1.646946	-0.744273
H	-3.828158	-2.269268	0.519697
H	-3.388524	-2.355465	-1.164925
H	1.156756	0.173954	-0.466223
H	0.583068	-2.256117	-2.510273
H	-0.576136	-2.950749	-1.396844
H	2.019495	-4.305958	-2.282877
H	0.839323	-5.006407	-1.199711
H	1.162899	3.581611	3.094970
H	0.220229	-4.180586	-4.078112
H	-0.968359	-4.840461	-2.980702
H	1.189846	-3.187381	0.444243
H	2.669575	-4.091574	0.105994
H	-2.374180	-2.765267	-3.260129
H	-1.177648	-2.114622	-4.372978
H	-2.085610	-3.559618	-4.803064
H	4.718197	-0.315363	-0.656861
H	3.162539	0.069100	-1.384560

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	1.716527
F2	C19	1.332191
O3	C15	1.196271
O4	C16	1.199477
O5	C20	1.344736
O5	C28	1.397044
O6	C26	1.435785
O6	C29	1.327357
O7	C29	1.194362
N8	C16	1.394995
N8	C15	1.399072
N8	C17	1.403670
C9	H30	1.094121
C9	C11	1.530068
C9	H31	1.090828
C9	C10	1.528986
C10	H32	1.093726
C10	H33	1.090883
C10	C12	1.529795
C11	H34	1.092181
C11	C13	1.483999
C11	H35	1.094835
C12	H37	1.095507
C12	H36	1.092212
C12	C14	1.484122
C13	C15	1.488397
C13	C14	1.332079
C14	C16	1.485901
C17	C18	1.388604
C17	C19	1.381493
C18	C20	1.386918
C18	H38	1.080896
C19	C22	1.380559
C20	C24	1.397224
C21	C25	1.523104
C21	H39	1.093755
C21	C23	1.524204
C21	H40	1.094821
C22	C24	1.381870
C22	H43	1.080964
C23	H42	1.094349
C23	H41	1.094276
C23	C26	1.512763
C25	H44	1.094102
C25	H45	1.094123
C25	C27	1.521740
C26	H47	1.092623
C26	H46	1.092423
C27	H49	1.091188
C27	H48	1.092045
C27	H50	1.089984
C28	H51	1.092091
C28	H52	1.095440
C28	C29	1.525935

Total SCF energy

	Value	Units
Total Energy	-1805.18568762	Eh
Nuclear Repulsion	3071.17258030	Eh
Electronic Energy	-4876.35826792	Eh
One Electron Energy	-8580.15742570	Eh
Two Electron Energy	3703.79915778	Eh
Potential Energy	-3604.20198305	Eh
Kinetic Energy	1799.01629542	Eh
Virial Ratio	2.00342931
Dispersion correction	-0.028904751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.03536	29.67671	-1.35865
y	-44.58833	43.23042	-1.35790
z	-39.23059	37.53709	-1.69350
μ [Debye]			6.50908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18568762	Eh
Final Single Point Energy	-1805.21459238
Nuclear Repulsion	3071.1725803	Eh
Dispersion correction	-0.028904751	Eh

Report data

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