flumiclorac-pentyl_CONF90_gas

Title:	flumiclorac-pentyl_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364055
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_CONF90_gas
Cl	4.159635	3.051746	1.711893
F	-0.556866	3.609656	0.075145
O	-1.137757	1.457883	-1.966289
O	-1.783215	-0.069758	2.274748
O	3.384434	0.305366	1.889665
O	2.276261	-2.806505	0.671164
O	3.396839	-1.206842	-0.440833
N	-1.143069	0.916247	0.282070
C	-4.903092	-1.066996	-1.733098
C	-5.435170	-0.916684	-0.307566
C	-3.900999	0.033921	-2.088170
C	-4.320010	-1.007287	0.736494
C	-2.969624	0.246988	-0.952755
C	-3.149973	-0.212891	0.284342
C	-1.667866	0.964584	-1.013654
C	-1.986029	0.184696	1.121411
C	0.111902	1.431487	0.645482
C	1.104061	0.583827	1.123511
C	0.386831	2.779767	0.516449
C	2.364473	1.062994	1.446597
C	-0.141553	-3.350452	-2.189081
C	1.630374	3.284580	0.841386
C	0.510187	-2.683100	-0.985357
C	2.611568	2.430834	1.306594
C	-1.415312	-2.630730	-2.614732
C	1.778584	-3.388824	-0.539435
C	-2.110647	-3.285179	-3.797940
C	3.199696	-1.077499	1.956002
C	2.987387	-1.685974	0.573910
H	-4.416764	-2.041843	-1.835847
H	-5.729441	-1.058819	-2.445338
H	-5.938939	0.049185	-0.210309
H	-6.188983	-1.679551	-0.107787
H	-3.343880	-0.217521	-2.993527
H	-4.417875	0.972885	-2.311397
H	-4.664556	-0.659241	1.712721
H	-4.012428	-2.047796	0.886072
H	0.853177	-0.461868	1.230498
H	-0.373662	-4.395152	-1.955568
H	0.561044	-3.372488	-3.028154
H	-0.199879	-2.669734	-0.151806
H	0.737911	-1.641952	-1.231168
H	1.829779	4.341479	0.733175
H	-2.101699	-2.589689	-1.762604
H	-1.173467	-1.591587	-2.857965
H	1.576485	-4.430697	-0.290430
H	2.540402	-3.365364	-1.320814
H	-1.464291	-3.305234	-4.676424
H	-2.393416	-4.314965	-3.574001
H	-3.019131	-2.748282	-4.074300
H	2.379069	-1.354084	2.626884
H	4.117956	-1.484663	2.384597

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	1.716482
F2	C19	1.331927
O3	C15	1.196609
O4	C16	1.198360
O5	C28	1.396726
O5	C20	1.345596
O6	C26	1.432595
O6	C29	1.330695
O7	C29	1.194538
N8	C16	1.396511
N8	C15	1.398803
N8	C17	1.404455
C9	C10	1.529000
C9	H31	1.090965
C9	H30	1.094257
C9	C11	1.530452
C10	H32	1.093684
C10	C12	1.530311
C10	H33	1.090922
C11	C13	1.483922
C11	H35	1.094826
C11	H34	1.092372
C12	H37	1.095280
C12	C14	1.484754
C12	H36	1.092185
C13	C15	1.487692
C13	C14	1.332075
C14	C16	1.487792
C17	C19	1.382062
C17	C18	1.389755
C18	H38	1.080679
C18	C20	1.386587
C19	C22	1.380876
C20	C24	1.397012
C21	H40	1.094610
C21	C23	1.522851
C21	H39	1.095354
C21	C25	1.523693
C22	H43	1.080975
C22	C24	1.381319
C23	C26	1.518461
C23	H42	1.093741
C23	H41	1.095071
C25	H45	1.094289
C25	C27	1.520452
C25	H44	1.094958
C26	H46	1.090113
C26	H47	1.091545
C27	H48	1.090831
C27	H50	1.090860
C27	H49	1.091131
C28	H51	1.095450
C28	H52	1.092098
C28	C29	1.524957

Total SCF energy

	Value	Units
Total Energy	-1805.18421615	Eh
Nuclear Repulsion	3118.00853439	Eh
Electronic Energy	-4923.19275054	Eh
One Electron Energy	-8673.55460645	Eh
Two Electron Energy	3750.36185591	Eh
Potential Energy	-3604.19400142	Eh
Kinetic Energy	1799.00978526	Eh
Virial Ratio	2.00343213
Dispersion correction	-0.031618111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.67061	35.97646	-1.69415
y	-45.62628	43.78848	-1.83780
z	-26.54219	26.36262	-0.17957
μ [Debye]			6.36966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18421615	Eh
Final Single Point Energy	-1805.21583426
Nuclear Repulsion	3118.00853439	Eh
Dispersion correction	-0.031618111	Eh

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