flumiclorac-pentyl_CONF333_gas

Title:	flumiclorac-pentyl_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364113
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_CONF333_gas
Cl	3.755228	2.190515	1.346994
F	-0.867192	1.339078	3.124704
O	-2.982285	2.657332	1.345010
O	-1.590315	-1.421927	-0.130292
O	2.524254	1.509951	-1.138725
O	2.138263	-1.072747	-1.610023
O	1.007874	-0.672040	-3.505355
N	-1.906642	0.732978	0.647031
C	-6.514281	-0.165314	0.837657
C	-6.126600	-1.106982	-0.302907
C	-5.623815	1.078164	0.876418
C	-4.695486	-1.627482	-0.152452
C	-4.207412	0.677797	0.686299
C	-3.800408	-0.511727	0.245140
C	-3.015780	1.526332	0.957122
C	-2.314191	-0.528213	0.208486
C	-0.567338	1.118833	0.808585
C	0.281728	1.171843	-0.289276
C	-0.066341	1.411401	2.062918
C	1.626757	1.476416	-0.139060
C	3.910064	-3.155147	-0.486147
C	1.257336	1.762483	2.234545
C	2.387490	-3.104410	-0.393060
C	2.099251	1.786275	1.139026
C	4.439139	-3.931276	-1.687345
C	1.693841	-2.436754	-1.559553
C	5.953338	-4.079363	-1.665350
C	2.111538	1.143347	-2.423914
C	1.678835	-0.309461	-2.578938
H	-7.559503	0.131769	0.741099
H	-6.429560	-0.696596	1.790027
H	-6.821276	-1.946838	-0.349709
H	-6.216886	-0.576346	-1.255079
H	-5.909083	1.786338	0.091775
H	-5.740346	1.618888	1.818244
H	-4.647063	-2.417487	0.603958
H	-4.342648	-2.084342	-1.079660
H	-0.145617	0.955901	-1.258705
H	4.291218	-3.617587	0.429414
H	4.316410	-2.139914	-0.495522
H	2.087405	-2.604196	0.530992
H	1.991314	-4.122599	-0.328793
H	1.632883	1.996957	3.220758
H	3.975238	-4.922581	-1.713328
H	4.143746	-3.435423	-2.616185
H	1.918842	-2.933760	-2.505417
H	0.610981	-2.450872	-1.422534
H	6.445361	-3.105461	-1.670034
H	6.286434	-4.608881	-0.771356
H	6.315002	-4.634599	-2.530849
H	2.972809	1.313226	-3.073457
H	1.301829	1.778663	-2.799497

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	1.717242
F2	C19	1.331909
O3	C15	1.196135
O4	C16	1.198954
O5	C20	1.343858
O5	C28	1.398729
O6	C29	1.316235
O6	C26	1.435470
O7	C29	1.199959
N8	C17	1.403110
N8	C15	1.398483
N8	C16	1.396073
C9	H30	1.090904
C9	H31	1.093822
C9	C10	1.529026
C9	C11	1.529925
C10	C12	1.530243
C10	H33	1.093781
C10	H32	1.090928
C11	H35	1.092245
C11	H34	1.094784
C11	C13	1.484128
C12	C14	1.484639
C12	H36	1.094810
C12	H37	1.092214
C13	C15	1.487731
C13	C14	1.332382
C14	C16	1.486760
C17	C18	1.388892
C17	C19	1.382008
C18	H38	1.081225
C18	C20	1.387239
C19	C22	1.380158
C20	C24	1.397414
C21	H39	1.094249
C21	C23	1.526260
C21	C25	1.524852
C21	H40	1.093574
C22	C24	1.381864
C22	H43	1.081032
C23	H41	1.092766
C23	H42	1.094438
C23	C26	1.512488
C25	C27	1.521582
C25	H45	1.093559
C25	H44	1.094790
C26	H46	1.091925
C26	H47	1.091586
C27	H49	1.091131
C27	H48	1.091143
C27	H50	1.090035
C28	H51	1.092041
C28	C29	1.523783
C28	H52	1.095590

Total SCF energy

	Value	Units
Total Energy	-1805.18655185	Eh
Nuclear Repulsion	3024.11821633	Eh
Electronic Energy	-4829.30476818	Eh
One Electron Energy	-8486.23430586	Eh
Two Electron Energy	3656.92953768	Eh
Potential Energy	-3604.20771942	Eh
Kinetic Energy	1799.02116757	Eh
Virial Ratio	2.00342708
Dispersion correction	-0.027076104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.50798	2.37382	-1.13417
y	-38.54567	37.70453	-0.84114
z	-18.57275	18.46958	-0.10317
μ [Debye]			3.59868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18655185	Eh
Final Single Point Energy	-1805.21362795
Nuclear Repulsion	3024.11821633	Eh
Dispersion correction	-0.027076104	Eh

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