flumiclorac-pentyl_CONF156_gas

Title:	flumiclorac-pentyl_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364173
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_CONF156_gas
Cl	4.012518	2.732881	1.193905
F	-0.759159	3.207778	-0.315237
O	-1.457617	0.578089	-1.826913
O	-2.212219	0.561051	2.664815
O	3.100790	0.159319	2.030602
O	3.086517	-1.472000	-0.054200
O	2.051671	-3.096723	1.102086
N	-1.463195	0.691699	0.481527
C	-5.618720	-1.007104	-0.909225
C	-6.049839	-0.317072	0.385335
C	-4.429567	-0.302156	-1.564905
C	-4.935129	-0.320247	1.433401
C	-3.429878	0.054057	-0.527529
C	-3.648337	0.039171	0.786783
C	-2.024637	0.469244	-0.777050
C	-2.402081	0.451333	1.487795
C	-0.162642	1.177707	0.687068
C	0.802609	0.393339	1.303953
C	0.172514	2.446942	0.257188
C	2.099805	0.858352	1.467919
C	0.990203	-1.918006	-3.181554
C	1.453524	2.936525	0.409767
C	1.368931	-1.488891	-1.768109
C	2.411018	2.142417	1.012202
C	0.740646	-3.413699	-3.344158
C	2.717376	-2.026355	-1.324775
C	0.223478	-3.767881	-4.730677
C	2.905013	-1.203482	2.280416
C	2.619248	-2.041327	1.039810
H	-5.346515	-2.043856	-0.691951
H	-6.454768	-1.046873	-1.608708
H	-6.332517	0.716606	0.166285
H	-6.938864	-0.802161	0.790632
H	-3.973199	-0.930019	-2.333349
H	-4.753261	0.607839	-2.080387
H	-5.156692	0.372659	2.247868
H	-4.842456	-1.306120	1.900151
H	0.507097	-0.591677	1.638558
H	1.763558	-1.596028	-3.887766
H	0.085967	-1.372021	-3.462032
H	0.593438	-1.822528	-1.072837
H	1.386126	-0.398315	-1.715689
H	1.702521	3.929292	0.061938
H	1.656252	-3.978814	-3.148643
H	0.020521	-3.741488	-2.588349
H	2.730130	-3.115938	-1.276901
H	3.502635	-1.704378	-2.009230
H	0.936430	-3.480660	-5.505218
H	0.043357	-4.838295	-4.830426
H	-0.714810	-3.253590	-4.944883
H	2.105988	-1.387604	3.006231
H	3.832803	-1.560530	2.732360

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	1.332125
O3	C15	1.198153
O4	C16	1.197273
O5	C28	1.399272
O5	C20	1.344333
O6	C26	1.434551
O6	C29	1.318837
O7	C29	1.199951
N8	C17	1.403527
N8	C16	1.397089
N8	C15	1.395965
C9	C11	1.530017
C9	H30	1.093690
C9	C10	1.529017
C9	H31	1.090795
C10	H33	1.090845
C10	C12	1.530043
C10	H32	1.093792
C11	H34	1.092241
C11	H35	1.094802
C11	C13	1.484053
C12	C14	1.484294
C12	H37	1.094710
C12	H36	1.092046
C13	C14	1.332427
C13	C15	1.486386
C14	C16	1.488103
C17	C19	1.381334
C17	C18	1.388341
C18	C20	1.387746
C18	H38	1.081455
C19	C22	1.379840
C20	C24	1.397625
C21	C23	1.524927
C21	C25	1.525063
C21	H39	1.095666
C21	H40	1.092891
C22	C24	1.382147
C22	H43	1.081005
C23	H42	1.091970
C23	C26	1.517800
C23	H41	1.093666
C25	C27	1.521625
C25	H44	1.093579
C25	H45	1.094200
C26	H46	1.090709
C26	H47	1.090312
C27	H48	1.091197
C27	H49	1.090036
C27	H50	1.091221
C28	H51	1.095057
C28	C29	1.524057
C28	H52	1.092031

Total SCF energy

	Value	Units
Total Energy	-1805.18456250	Eh
Nuclear Repulsion	3082.55305556	Eh
Electronic Energy	-4887.73761806	Eh
One Electron Energy	-8602.93255232	Eh
Two Electron Energy	3715.19493426	Eh
Potential Energy	-3604.21666241	Eh
Kinetic Energy	1799.03209991	Eh
Virial Ratio	2.00341987
Dispersion correction	-0.029086513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17085	24.98237	-1.18848
y	-37.94335	37.39157	-0.55178
z	-28.54715	27.97701	-0.57014
μ [Debye]			3.63221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1845625	Eh
Final Single Point Energy	-1805.21364901
Nuclear Repulsion	3082.55305556	Eh
Dispersion correction	-0.029086513	Eh

Report data

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