flumiclorac-pentyl_CONF655_gas

Title:	flumiclorac-pentyl_CONF655_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364066
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_CONF655_gas
Cl	3.889083	2.369588	-0.050217
F	-0.750210	2.040756	1.816619
O	-1.613667	-1.712106	-0.242294
O	-2.625439	2.727658	-0.413115
O	2.670689	0.534507	-2.159602
O	2.224299	-1.891837	-1.129417
O	4.401528	-2.433662	-1.107133
N	-1.728393	0.599349	-0.289479
C	-6.108620	-1.078994	-0.004732
C	-6.387068	0.208638	-0.780593
C	-4.719601	-1.644116	-0.312232
C	-5.398420	1.317216	-0.415542
C	-3.726735	-0.540644	-0.319532
C	-4.025731	0.756956	-0.357857
C	-2.247468	-0.693731	-0.277442
C	-2.763472	1.541155	-0.352622
C	-0.368707	0.942826	-0.219969
C	0.529953	0.545776	-1.191740
C	0.094532	1.703077	0.844978
C	1.868531	0.917220	-1.137790
C	1.521205	-1.810279	1.749694
C	1.402526	2.122835	0.907130
C	2.123597	-3.023164	1.050201
C	2.284140	1.742186	-0.095857
C	1.725178	-1.840800	3.258775
C	1.836545	-3.088658	-0.439327
C	1.185484	-0.594048	3.945124
C	3.785328	-0.291627	-1.914753
C	3.506706	-1.668199	-1.337642
H	-6.184120	-0.876796	1.067549
H	-6.869286	-1.826791	-0.232852
H	-6.320438	0.006614	-1.853394
H	-7.406803	0.546931	-0.592047
H	-4.434802	-2.407274	0.415300
H	-4.710766	-2.145343	-1.285501
H	-5.443340	2.141377	-1.130711
H	-5.648211	1.755719	0.556215
H	0.195671	-0.061094	-2.021392
H	0.452406	-1.752479	1.525960
H	1.959989	-0.890527	1.351104
H	1.707404	-3.938269	1.484470
H	3.200387	-3.069265	1.228312
H	1.733771	2.749235	1.723610
H	1.238803	-2.728769	3.674104
H	2.790807	-1.949232	3.482779
H	2.325359	-3.953342	-0.892360
H	0.764862	-3.159075	-0.616482
H	1.698956	0.301945	3.592199
H	0.121333	-0.458927	3.744522
H	1.314155	-0.642327	5.026613
H	4.526781	0.180615	-1.265230
H	4.267630	-0.430193	-2.883608

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	1.723821
F2	C19	1.331053
O3	C15	1.200011
O4	C16	1.196036
O5	C28	1.408854
O5	C20	1.354262
O6	C26	1.434907
O6	C29	1.318309
O7	C29	1.199906
N8	C16	1.400848
N8	C17	1.404120
N8	C15	1.393427
C9	C10	1.528885
C9	H30	1.093787
C9	H31	1.090803
C9	C11	1.530782
C10	C12	1.529586
C10	H33	1.090803
C10	H32	1.093689
C11	C13	1.484415
C11	H35	1.094787
C11	H34	1.092165
C12	C14	1.483743
C12	H36	1.092120
C12	H37	1.094985
C13	C15	1.487763
C13	C14	1.332154
C14	C16	1.486033
C17	C19	1.388050
C17	C18	1.381875
C18	H38	1.080906
C18	C20	1.390206
C19	C22	1.375103
C20	C24	1.392453
C21	H40	1.094234
C21	C25	1.523109
C21	C23	1.524223
C21	H39	1.093494
C22	H43	1.081083
C22	C24	1.388568
C23	H42	1.092394
C23	C26	1.518348
C23	H41	1.095091
C25	H45	1.094304
C25	H44	1.094325
C25	C27	1.522082
C26	H47	1.088507
C26	H46	1.091722
C27	H50	1.090186
C27	H48	1.091335
C27	H49	1.091291
C28	H51	1.092998
C28	H52	1.091098
C28	C29	1.518433

Total SCF energy

	Value	Units
Total Energy	-1805.18260892	Eh
Nuclear Repulsion	3126.35797136	Eh
Electronic Energy	-4931.54058028	Eh
One Electron Energy	-8690.68007568	Eh
Two Electron Energy	3759.13949540	Eh
Potential Energy	-3604.20073754	Eh
Kinetic Energy	1799.01812862	Eh
Virial Ratio	2.00342658
Dispersion correction	-0.031532305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78039	19.80478	-1.97561
y	-26.78597	26.24765	-0.53832
z	13.62711	-13.56553	0.06158
μ [Debye]			5.20704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18260892	Eh
Final Single Point Energy	-1805.21414122
Nuclear Repulsion	3126.35797136	Eh
Dispersion correction	-0.031532305	Eh

Report data

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