flumiclorac-pentyl_CONF290_gas

Title:	flumiclorac-pentyl_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364129
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_CONF290_gas
Cl	3.981994	2.522122	0.881413
F	-0.848081	3.015550	-0.424583
O	-1.315926	-1.030450	-0.947210
O	-2.609195	2.066746	2.131189
O	3.058543	0.025172	1.916294
O	2.632367	-1.607012	-0.099461
O	2.032303	-3.320814	1.219276
N	-1.582799	0.611687	0.657753
C	-5.779963	-1.353619	-0.116440
C	-6.231033	0.062402	0.242196
C	-4.407739	-1.361345	-0.794038
C	-5.276195	0.729670	1.234143
C	-3.493928	-0.438790	-0.074136
C	-3.874294	0.471207	0.821778
C	-2.015882	-0.375441	-0.226291
C	-2.670295	1.186903	1.322884
C	-0.259543	1.073625	0.745647
C	0.719526	0.306338	1.359528
C	0.086601	2.290572	0.189524
C	2.041114	0.728111	1.390595
C	1.332079	-1.594819	-3.619995
C	1.383413	2.756977	0.247189
C	1.997642	-1.118982	-2.332772
C	2.355972	1.972649	0.840182
C	2.077707	-2.704576	-4.353456
C	2.077504	-2.204326	-1.280131
C	1.447724	-3.034138	-5.699009
C	2.859098	-1.324543	2.229827
C	2.457637	-2.211125	1.056152
H	-5.734609	-1.958722	0.793549
H	-6.515448	-1.828366	-0.767396
H	-6.283457	0.667179	-0.667841
H	-7.239569	0.041574	0.657469
H	-3.987000	-2.368908	-0.821776
H	-4.488836	-1.046180	-1.839479
H	-5.458918	1.804704	1.297122
H	-5.433883	0.343313	2.246326
H	0.415703	-0.635949	1.795563
H	1.235352	-0.734603	-4.288660
H	0.309168	-1.917405	-3.401696
H	1.422100	-0.285657	-1.922984
H	3.000304	-0.739364	-2.550356
H	1.638361	3.714139	-0.185703
H	3.120649	-2.405994	-4.499875
H	2.106181	-3.611090	-3.742243
H	1.083305	-2.599551	-1.060904
H	2.712350	-3.037636	-1.588715
H	0.410563	-3.352775	-5.581940
H	1.449558	-2.164586	-6.358273
H	1.982769	-3.835608	-6.208567
H	2.119782	-1.466083	3.026367
H	3.812101	-1.683555	2.622893

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	1.716848
F2	C19	1.332798
O3	C15	1.199458
O4	C16	1.196334
O5	C28	1.399933
O5	C20	1.343743
O6	C29	1.315646
O6	C26	1.434796
O7	C29	1.199553
N8	C17	1.404321
N8	C16	1.398542
N8	C15	1.394101
C9	C10	1.528790
C9	H31	1.090902
C9	H30	1.093749
C9	C11	1.530424
C10	C12	1.530007
C10	H32	1.093925
C10	H33	1.090885
C11	H35	1.094921
C11	H34	1.092233
C11	C13	1.484728
C12	H36	1.092269
C12	H37	1.094830
C12	C14	1.483973
C13	C15	1.487207
C13	C14	1.332454
C14	C16	1.487596
C17	C19	1.382045
C17	C18	1.387139
C18	H38	1.081822
C18	C20	1.387607
C19	C22	1.379341
C20	C24	1.396769
C21	H39	1.093819
C21	C23	1.525234
C21	C25	1.524955
C21	H40	1.094561
C22	C24	1.382998
C22	H43	1.080996
C23	H42	1.093976
C23	H41	1.092522
C23	C26	1.514068
C25	H44	1.094677
C25	H45	1.093691
C25	C27	1.521842
C26	H46	1.092106
C26	H47	1.092089
C27	H49	1.091216
C27	H50	1.090081
C27	H48	1.091301
C28	H51	1.095946
C28	C29	1.524700
C28	H52	1.091607

Total SCF energy

	Value	Units
Total Energy	-1805.18472786	Eh
Nuclear Repulsion	3060.65840511	Eh
Electronic Energy	-4865.84313297	Eh
One Electron Energy	-8559.22688109	Eh
Two Electron Energy	3693.38374812	Eh
Potential Energy	-3604.21065225	Eh
Kinetic Energy	1799.02592439	Eh
Virial Ratio	2.00342341
Dispersion correction	-0.028369144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.10597	19.77287	-1.33310
y	-33.09112	32.63656	-0.45457
z	-31.02901	30.51254	-0.51648
μ [Debye]			3.81315

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18472786	Eh
Final Single Point Energy	-1805.213097
Nuclear Repulsion	3060.65840511	Eh
Dispersion correction	-0.028369144	Eh

Report data

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