flumiclorac-pentyl_CONF42_gas

Title:	flumiclorac-pentyl_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364091
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_CONF42_gas
Cl	4.064179	2.550958	2.126377
F	-0.779853	3.304728	1.002140
O	-2.011043	-0.467867	2.564644
O	-1.278370	1.439761	-1.504718
O	3.328785	-0.185973	1.814277
O	3.063776	-1.344600	-0.567670
O	2.391764	-3.290347	0.330330
N	-1.305141	0.637882	0.661311
C	-5.369149	-1.490995	-0.329359
C	-5.475443	-0.307364	-1.291365
C	-4.588223	-1.130821	0.936306
C	-4.101251	0.162581	-1.771978
C	-3.374987	-0.360551	0.565125
C	-3.160201	0.198427	-0.625415
C	-2.194966	-0.107117	1.437651
C	-1.827258	0.854165	-0.614632
C	-0.037476	1.084242	1.065562
C	0.990958	0.178384	1.290658
C	0.211366	2.436180	1.196042
C	2.267984	0.613869	1.611704
C	0.654165	-1.824760	-3.453033
C	1.470937	2.898074	1.520925
C	1.145204	-1.424173	-2.067217
C	2.491711	1.988955	1.726279
C	-0.828647	-1.530615	-3.649651
C	2.620268	-1.727210	-1.876704
C	-1.344952	-1.971766	-5.010798
C	3.147310	-1.571688	1.789941
C	2.817638	-2.172767	0.430624
H	-6.364875	-1.845909	-0.059974
H	-4.869339	-2.322490	-0.834768
H	-6.094949	-0.574815	-2.148781
H	-5.982758	0.521793	-0.789471
H	-5.203607	-0.532223	1.615561
H	-4.313364	-2.025868	1.498365
H	-3.704955	-0.509006	-2.541632
H	-4.162572	1.146262	-2.242994
H	0.755280	-0.872108	1.193670
H	0.836491	-2.892770	-3.613000
H	1.230857	-1.298186	-4.220922
H	0.560271	-1.965784	-1.318019
H	0.967838	-0.358141	-1.903274
H	1.653922	3.959075	1.615232
H	-1.399424	-2.034061	-2.861827
H	-1.004479	-0.460332	-3.515513
H	2.833198	-2.783058	-2.055165
H	3.227863	-1.135540	-2.561151
H	-1.218229	-3.045643	-5.155974
H	-2.405763	-1.747428	-5.127754
H	-0.814189	-1.466211	-5.819022
H	2.375320	-1.901317	2.494555
H	4.090464	-2.004268	2.129831

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	1.717143
F2	C19	1.332099
O3	C15	1.197531
O4	C16	1.198522
O5	C20	1.343905
O5	C28	1.397759
O6	C29	1.320241
O6	C26	1.434106
O7	C29	1.200172
N8	C16	1.395498
N8	C15	1.396251
N8	C17	1.403435
C9	H31	1.093907
C9	H30	1.090872
C9	C11	1.530189
C9	C10	1.528966
C10	C12	1.529785
C10	H33	1.093969
C10	H32	1.091091
C11	H35	1.092047
C11	H34	1.094717
C11	C13	1.484262
C12	H36	1.095649
C12	C14	1.483734
C12	H37	1.092357
C13	C14	1.332657
C13	C15	1.489288
C14	C16	1.485546
C17	C19	1.380827
C17	C18	1.388857
C18	H38	1.080964
C18	C20	1.386908
C19	C22	1.380367
C20	C24	1.397871
C21	H40	1.095220
C21	C23	1.523836
C21	H39	1.095207
C21	C25	1.524438
C22	C24	1.382262
C22	H43	1.080787
C23	C26	1.517874
C23	H41	1.093977
C23	H42	1.093051
C25	C27	1.521153
C25	H44	1.095404
C25	H45	1.092893
C26	H46	1.091789
C26	H47	1.089822
C27	H48	1.091030
C27	H49	1.090562
C27	H50	1.091110
C28	C29	1.522407
C28	H52	1.091875
C28	H51	1.095949

Total SCF energy

	Value	Units
Total Energy	-1805.18632034	Eh
Nuclear Repulsion	3100.39950491	Eh
Electronic Energy	-4905.58582524	Eh
One Electron Energy	-8638.36204417	Eh
Two Electron Energy	3732.77621893	Eh
Potential Energy	-3604.20402464	Eh
Kinetic Energy	1799.01770430	Eh
Virial Ratio	2.00342888
Dispersion correction	-0.030034644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.67464	30.50456	-1.17009
y	-31.60604	31.08984	-0.51620
z	-38.81367	37.92349	-0.89017
μ [Debye]			3.96062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18632034	Eh
Final Single Point Energy	-1805.21635498
Nuclear Repulsion	3100.39950491	Eh
Dispersion correction	-0.030034644	Eh

Report data

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