flumiclorac-pentyl_CONF649_gas

Title:	flumiclorac-pentyl_CONF649_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364068
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_CONF649_gas
Cl	3.753388	-1.532156	-2.058679
F	-0.735530	0.608768	-2.682894
O	-2.782856	-1.533969	-2.072809
O	-1.530377	0.834409	1.613600
O	2.516792	-2.276139	0.619602
O	2.207440	-0.113642	2.178701
O	4.400294	0.043846	2.619936
N	-1.768285	-0.382549	-0.342881
C	-6.410028	-0.348692	0.401909
C	-6.038204	0.968308	1.084703
C	-5.476757	-0.669251	-0.767733
C	-4.628120	0.927346	1.677946
C	-4.072992	-0.399921	-0.368790
C	-3.701692	0.290343	0.708537
C	-2.855208	-0.865993	-1.083244
C	-2.216478	0.319692	0.774342
C	-0.426945	-0.603974	-0.696317
C	0.431346	-1.302018	0.132801
C	0.059521	-0.122045	-1.904038
C	1.750753	-1.548301	-0.228068
C	1.690898	2.299279	0.561782
C	1.344643	-0.392035	-2.313768
C	2.274686	2.333509	1.969370
C	2.182862	-1.120471	-1.480635
C	1.977192	3.567644	-0.230791
C	1.904234	1.132826	2.822555
C	1.457225	3.488008	-1.659120
C	3.668413	-1.703469	1.195463
C	3.467561	-0.488848	2.085267
H	-6.360944	-1.160705	1.133258
H	-7.442102	-0.311186	0.050545
H	-6.097294	1.781837	0.355929
H	-6.760693	1.202036	1.867858
H	-5.587383	-1.707185	-1.089324
H	-5.726218	-0.060591	-1.642995
H	-4.279001	1.930444	1.933398
H	-4.616218	0.362848	2.616095
H	0.080127	-1.672156	1.085628
H	0.611093	2.138753	0.618120
H	2.091922	1.442905	0.011486
H	1.900340	3.215816	2.499113
H	3.360456	2.446485	1.927639
H	1.690827	-0.045075	-3.277336
H	1.527443	4.425953	0.277704
H	3.054927	3.756786	-0.244478
H	2.396746	1.179320	3.795764
H	0.827480	1.093931	2.975250
H	1.946365	2.682849	-2.210085
H	0.383948	3.292036	-1.681919
H	1.634849	4.415001	-2.204701
H	4.417166	-1.424260	0.449186
H	4.117734	-2.490788	1.802556

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	1.723418
F2	C19	1.331469
O3	C15	1.196104
O4	C16	1.200009
O5	C28	1.409183
O5	C20	1.354662
O6	C26	1.435327
O6	C29	1.318110
O7	C29	1.199844
N8	C17	1.404685
N8	C15	1.401163
N8	C16	1.393631
C9	H31	1.090890
C9	H30	1.093913
C9	C11	1.530299
C9	C10	1.529363
C10	H33	1.090849
C10	C12	1.530344
C10	H32	1.093816
C11	H35	1.094889
C11	C13	1.483998
C11	H34	1.092230
C12	H37	1.094954
C12	H36	1.092403
C12	C14	1.484519
C13	C15	1.486831
C13	C14	1.332277
C14	C16	1.486961
C17	C19	1.388342
C17	C18	1.382521
C18	H38	1.080850
C18	C20	1.389862
C19	C22	1.375613
C20	C24	1.392365
C21	C23	1.524232
C21	C25	1.522789
C21	H40	1.094085
C21	H39	1.093125
C22	C24	1.388287
C22	H43	1.081059
C23	C26	1.518815
C23	H42	1.092429
C23	H41	1.095093
C25	H44	1.094320
C25	H45	1.094292
C25	C27	1.522114
C26	H47	1.088222
C26	H46	1.091726
C27	H50	1.090195
C27	H48	1.091376
C27	H49	1.091260
C28	H52	1.091019
C28	C29	1.519012
C28	H51	1.093397

Total SCF energy

	Value	Units
Total Energy	-1805.18239777	Eh
Nuclear Repulsion	3133.25705206	Eh
Electronic Energy	-4938.43944982	Eh
One Electron Energy	-8704.46141491	Eh
Two Electron Energy	3766.02196509	Eh
Potential Energy	-3604.19104645	Eh
Kinetic Energy	1799.00864869	Eh
Virial Ratio	2.00343175
Dispersion correction	-0.031995606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.66143	17.70592	-1.95551
y	26.34457	-25.89526	0.44931
z	15.96354	-15.50783	0.45571
μ [Debye]			5.22991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18239777	Eh
Final Single Point Energy	-1805.21439337
Nuclear Repulsion	3133.25705206	Eh
Dispersion correction	-0.031995606	Eh

Report data

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