flumiclorac-pentyl_CONF226_gas

Title:	flumiclorac-pentyl_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364145
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_CONF226_gas
Cl	3.733505	1.658301	-2.048098
F	-1.165696	2.665632	-1.555529
O	-2.431967	-1.174773	-2.364736
O	-1.818272	1.289446	1.414212
O	2.911387	-0.935633	-1.205454
O	2.406480	-1.510868	1.322644
O	2.385883	-3.724729	0.970605
N	-1.769886	0.166134	-0.603668
C	-6.310356	-0.881194	0.007182
C	-5.885529	-0.746577	1.469972
C	-5.164651	-1.374315	-0.879406
C	-4.755705	0.270500	1.644177
C	-3.914986	-0.657919	-0.520556
C	-3.738019	0.068960	0.582270
C	-2.661594	-0.630103	-1.323428
C	-2.355927	0.618903	0.579413
C	-0.466017	0.497134	-1.005422
C	0.555560	-0.438234	-0.922135
C	-0.181649	1.773107	-1.453082
C	1.857771	-0.103599	-1.261229
C	3.045729	0.657089	3.358550
C	1.106088	2.137483	-1.786055
C	1.869771	-0.321166	3.341312
C	2.118469	1.202567	-1.682835
C	3.323292	1.424759	2.066091
C	2.147420	-1.673266	2.723173
C	2.178394	2.335089	1.643455
C	2.722210	-2.284410	-0.892124
C	2.486813	-2.595517	0.578571
H	-7.159610	-1.560949	-0.075838
H	-6.654854	0.090427	-0.358663
H	-6.740044	-0.457004	2.083227
H	-5.553193	-1.720361	1.841482
H	-5.012371	-2.451419	-0.754923
H	-5.394672	-1.229894	-1.937361
H	-5.141719	1.293332	1.583435
H	-4.296630	0.187159	2.631768
H	0.296641	-1.426956	-0.571239
H	3.949173	0.119383	3.665196
H	2.858911	1.390373	4.148899
H	0.989841	0.127864	2.872423
H	1.576094	-0.529370	4.374450
H	1.320335	3.144447	-2.115573
H	4.215694	2.035026	2.229424
H	3.575017	0.743661	1.252492
H	3.013046	-2.148578	3.193375
H	1.293480	-2.341028	2.859714
H	2.462485	2.939094	0.782037
H	1.280842	1.781120	1.365360
H	1.901698	3.021137	2.446617
H	3.638762	-2.795384	-1.190947
H	1.909929	-2.738830	-1.472668

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	1.717397
F2	C19	1.332458
O3	C15	1.197379
O4	C16	1.198161
O5	C20	1.343688
O5	C28	1.397556
O6	C26	1.433515
O6	C29	1.317787
O7	C29	1.199582
N8	C16	1.395752
N8	C17	1.403938
N8	C15	1.395418
C9	C10	1.529168
C9	H30	1.090959
C9	C11	1.530309
C9	H31	1.093878
C10	H33	1.093948
C10	H32	1.090931
C10	C12	1.530129
C11	H35	1.092262
C11	H34	1.094915
C11	C13	1.484473
C12	C14	1.484571
C12	H37	1.092260
C12	H36	1.094935
C13	C14	1.332627
C13	C15	1.488747
C14	C16	1.487489
C17	C19	1.381800
C17	C18	1.387613
C18	H38	1.080619
C18	C20	1.386621
C19	C22	1.379097
C20	C24	1.397063
C21	C25	1.528662
C21	H39	1.095158
C21	H40	1.094193
C21	C23	1.529757
C22	C24	1.381896
C22	H43	1.080953
C23	C26	1.512402
C23	H42	1.094061
C23	H41	1.093509
C25	H44	1.093382
C25	H45	1.090506
C25	C27	1.522535
C26	H46	1.093764
C26	H47	1.092595
C27	H49	1.090788
C27	H48	1.089757
C27	H50	1.091921
C28	H51	1.091081
C28	H52	1.096964
C28	C29	1.521559

Total SCF energy

	Value	Units
Total Energy	-1805.18320541	Eh
Nuclear Repulsion	3117.69789147	Eh
Electronic Energy	-4922.88109688	Eh
One Electron Energy	-8673.21528372	Eh
Two Electron Energy	3750.33418684	Eh
Potential Energy	-3604.20815477	Eh
Kinetic Energy	1799.02494936	Eh
Virial Ratio	2.00342311
Dispersion correction	-0.031270370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.13072	12.81893	-1.31179
y	-7.32211	7.14584	-0.17627
z	31.44334	-30.67201	0.77133
μ [Debye]			3.89385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18320541	Eh
Final Single Point Energy	-1805.21447578
Nuclear Repulsion	3117.69789147	Eh
Dispersion correction	-0.031270370	Eh

Report data

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