flumiclorac-pentyl_CONF28_gas

Title:	flumiclorac-pentyl_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364133
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_CONF28_gas
Cl	4.192642	2.833072	0.869839
F	-0.804089	3.345625	0.981846
O	-1.242127	0.857789	-2.616959
O	-1.995833	0.717586	1.872788
O	3.551394	0.480408	-0.603283
O	2.866685	-1.792864	0.567533
O	3.134725	-2.997895	-1.307530
N	-1.263423	0.958832	-0.308148
C	-5.237811	-1.096012	-1.706847
C	-5.754039	-0.452519	-0.419888
C	-4.141211	-0.256566	-2.365438
C	-4.650852	-0.313583	0.631169
C	-3.182844	0.199654	-1.327705
C	-3.403915	0.165393	-0.014372
C	-1.805950	0.707828	-1.570696
C	-2.185896	0.640167	0.693148
C	0.038346	1.422803	-0.065836
C	1.138813	0.685082	-0.486931
C	0.242310	2.608046	0.614627
C	2.429882	1.114244	-0.221723
C	0.053598	-2.418418	1.556098
C	1.516566	3.043805	0.916028
C	1.113195	-3.429101	1.133116
C	2.603011	2.298886	0.499796
C	-1.375194	-2.900090	1.318759
C	2.540730	-2.957674	1.339778
C	-1.724872	-3.094107	-0.151718
C	3.474832	-0.650282	-1.419564
C	3.135036	-1.954656	-0.714225
H	-4.838499	-2.088985	-1.479154
H	-6.060300	-1.245600	-2.407658
H	-6.158814	0.537394	-0.648871
H	-6.579755	-1.037609	-0.012578
H	-3.618860	-0.826030	-3.137421
H	-4.569345	0.612044	-2.876178
H	-4.951014	0.366080	1.431836
H	-4.454099	-1.275035	1.117955
H	0.952012	-0.236024	-1.020634
H	0.204453	-1.471377	1.031366
H	0.180679	-2.186604	2.617375
H	0.980893	-3.732829	0.093196
H	0.996049	-4.342561	1.725959
H	1.659283	3.966154	1.461396
H	-1.541730	-3.837231	1.858910
H	-2.060245	-2.174334	1.763296
H	2.698637	-2.646620	2.372622
H	3.246225	-3.758731	1.110977
H	-1.165404	-3.912355	-0.605269
H	-2.784194	-3.320169	-0.281375
H	-1.511253	-2.194241	-0.731939
H	4.465872	-0.774254	-1.859481
H	2.779348	-0.518518	-2.257372

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	1.717327
F2	C19	1.331850
O3	C15	1.197936
O4	C16	1.197359
O5	C28	1.396652
O5	C20	1.343550
O6	C29	1.319505
O6	C26	1.435058
O7	C29	1.200149
N8	C16	1.398248
N8	C15	1.396913
N8	C17	1.403063
C9	C10	1.528672
C9	H31	1.090872
C9	H30	1.094207
C9	C11	1.530014
C10	H32	1.093711
C10	C12	1.530048
C10	H33	1.090889
C11	C13	1.484417
C11	H35	1.094823
C11	H34	1.092290
C12	C14	1.483574
C12	H36	1.092294
C12	H37	1.095474
C13	C15	1.487657
C13	C14	1.332250
C14	C16	1.486461
C17	C19	1.381822
C17	C18	1.390173
C18	C20	1.386137
C18	H38	1.080819
C19	C22	1.380021
C20	C24	1.397834
C21	C23	1.524185
C21	H40	1.093708
C21	H39	1.093155
C21	C25	1.526363
C22	H43	1.080982
C22	C24	1.381491
C23	H42	1.095260
C23	C26	1.517501
C23	H41	1.091416
C25	C27	1.523883
C25	H44	1.094409
C25	H45	1.092534
C26	H46	1.090163
C26	H47	1.091680
C27	H49	1.090907
C27	H50	1.091810
C27	H48	1.090065
C28	H51	1.091355
C28	H52	1.096805
C28	C29	1.521301

Total SCF energy

	Value	Units
Total Energy	-1805.18414536	Eh
Nuclear Repulsion	3146.57422075	Eh
Electronic Energy	-4951.75836610	Eh
One Electron Energy	-8730.70059431	Eh
Two Electron Energy	3778.94222821	Eh
Potential Energy	-3604.20251526	Eh
Kinetic Energy	1799.01836990	Eh
Virial Ratio	2.00342730
Dispersion correction	-0.032998800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.03251	33.61596	-1.41655
y	-41.60704	40.72635	-0.88068
z	-2.33417	2.42522	0.09105
μ [Debye]			4.24603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18414536	Eh
Final Single Point Energy	-1805.21714416
Nuclear Repulsion	3146.57422075	Eh
Dispersion correction	-0.032998800	Eh

Report data

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