flumiclorac-pentyl_CONF2_gas

Title:	flumiclorac-pentyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364156
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_CONF2_gas
Cl	4.212120	2.864486	1.086933
F	-0.798015	3.299911	1.112026
O	-1.206561	1.116675	-2.591712
O	-1.861157	0.456303	1.866292
O	3.632360	0.548176	-0.472055
O	2.839774	-1.686024	0.689328
O	3.002318	-2.895972	-1.200087
N	-1.189513	0.971172	-0.284687
C	-5.192885	-0.936821	-1.832267
C	-5.667675	-0.443142	-0.465546
C	-4.090553	-0.047437	-2.411876
C	-4.539899	-0.450506	0.568318
C	-3.110425	0.284338	-1.347906
C	-3.304748	0.099194	-0.042711
C	-1.747337	0.843720	-1.558153
C	-2.079654	0.514330	0.689796
C	0.100907	1.444898	-0.003655
C	1.218693	0.741278	-0.430510
C	0.271338	2.602181	0.731522
C	2.497562	1.168577	-0.108893
C	0.051258	-3.034950	0.370183
C	1.532120	3.045114	1.075653
C	0.851163	-2.754062	1.637303
C	2.637960	2.328467	0.657669
C	-1.435103	-3.225216	0.649865
C	2.359254	-2.785016	1.475346
C	-2.248325	-3.435358	-0.618931
C	3.569567	-0.591595	-1.277407
C	3.096983	-1.866506	-0.591887
H	-4.814488	-1.958593	-1.735611
H	-6.032840	-0.982493	-2.526927
H	-6.055871	0.574752	-0.564269
H	-6.496856	-1.057713	-0.111822
H	-3.588802	-0.537422	-3.249442
H	-4.510397	0.877779	-2.819650
H	-4.813579	0.124946	1.455457
H	-4.343686	-1.467505	0.924681
H	1.052700	-0.153798	-1.012740
H	0.445634	-3.922811	-0.132319
H	0.171887	-2.211445	-0.340575
H	0.610173	-3.514555	2.387781
H	0.544248	-1.796905	2.068620
H	1.651062	3.945962	1.661112
H	-1.570136	-4.082923	1.315756
H	-1.817753	-2.360056	1.199333
H	2.841678	-2.665537	2.445381
H	2.687971	-3.731300	1.042313
H	-3.308420	-3.569114	-0.398860
H	-2.157593	-2.582330	-1.294151
H	-1.912923	-4.319418	-1.163125
H	4.587695	-0.768715	-1.628291
H	2.954784	-0.438789	-2.172407

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	1.717429
F2	C19	1.332339
O3	C15	1.197993
O4	C16	1.198020
O5	C28	1.397001
O5	C20	1.343336
O6	C29	1.319182
O6	C26	1.434053
O7	C29	1.199445
N8	C16	1.396665
N8	C15	1.396111
N8	C17	1.403061
C9	H31	1.090946
C9	H30	1.093867
C9	C10	1.528748
C9	C11	1.530388
C10	C12	1.529970
C10	H32	1.093870
C10	H33	1.091036
C11	C13	1.484169
C11	H35	1.094794
C11	H34	1.092408
C12	H36	1.092273
C12	C14	1.483619
C12	H37	1.095345
C13	C15	1.488328
C13	C14	1.332507
C14	C16	1.486526
C17	C19	1.381606
C17	C18	1.388068
C18	C20	1.386192
C18	H38	1.080605
C19	C22	1.379923
C20	C24	1.397381
C21	H40	1.094481
C21	H39	1.093772
C21	C23	1.524578
C21	C25	1.524366
C22	H43	1.080942
C22	C24	1.382453
C23	C26	1.517078
C23	H42	1.093792
C23	H41	1.095282
C25	C27	1.521622
C25	H45	1.094001
C25	H44	1.094215
C26	H47	1.091341
C26	H46	1.089943
C27	H48	1.090928
C27	H49	1.091701
C27	H50	1.090965
C28	H51	1.091364
C28	H52	1.096509
C28	C29	1.522718

Total SCF energy

	Value	Units
Total Energy	-1805.18499612	Eh
Nuclear Repulsion	3148.07971854	Eh
Electronic Energy	-4953.26471466	Eh
One Electron Energy	-8733.69368075	Eh
Two Electron Energy	3780.42896609	Eh
Potential Energy	-3604.20643629	Eh
Kinetic Energy	1799.02144018	Eh
Virial Ratio	2.00342606
Dispersion correction	-0.032956116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.74163	35.38924	-1.35239
y	-42.34513	41.47549	-0.86964
z	-6.40337	6.47262	0.06925
μ [Debye]			4.09065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18499612	Eh
Final Single Point Energy	-1805.21795223
Nuclear Repulsion	3148.07971854	Eh
Dispersion correction	-0.032956116	Eh

Report data

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