flumiclorac-pentyl_CONF97_gas

Title:	flumiclorac-pentyl_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364053
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_CONF97_gas
Cl	4.099787	1.299463	-2.203294
F	-0.794408	2.407233	-1.877459
O	-2.020250	-1.449073	-2.713270
O	-1.715146	1.184527	0.989198
O	3.206520	-1.243794	-1.264772
O	2.909376	-1.233898	1.356100
O	2.068541	-3.321068	1.383920
N	-1.485942	-0.067502	-0.938883
C	-6.095191	-0.949031	-0.750797
C	-5.818788	-0.763651	0.741585
C	-4.885107	-1.525790	-1.488507
C	-4.674243	0.220637	0.990755
C	-3.654046	-0.830576	-1.036538
C	-3.564630	-0.057956	0.045268
C	-2.329707	-0.866202	-1.714378
C	-2.177370	0.466131	0.148752
C	-0.153286	0.242263	-1.255003
C	0.850886	-0.704418	-1.101870
C	0.171469	1.503523	-1.714636
C	2.172597	-0.394625	-1.389276
C	1.243837	0.816251	4.035614
C	1.477232	1.839906	-2.007894
C	1.735831	0.411713	2.650901
C	2.470431	0.892464	-1.845657
C	0.489452	2.140486	4.024117
C	2.471771	-0.912081	2.684197
C	-0.034365	2.531830	5.397931
C	2.989434	-2.477614	-0.643783
C	2.589965	-2.397395	0.824043
H	-6.959532	-1.598696	-0.894621
H	-6.356457	0.016865	-1.192352
H	-6.719635	-0.417867	1.250393
H	-5.563802	-1.730599	1.184310
H	-4.787390	-2.598975	-1.295670
H	-4.998812	-1.429535	-2.570400
H	-5.012344	1.253016	0.854253
H	-4.319533	0.161224	2.022065
H	0.562020	-1.684579	-0.747174
H	2.090606	0.885015	4.727640
H	0.589951	0.033563	4.435660
H	2.392861	1.187567	2.248642
H	0.884569	0.341504	1.968406
H	1.718045	2.832312	-2.362431
H	1.148777	2.927006	3.645700
H	-0.339487	2.075119	3.315295
H	3.363862	-0.852019	3.311599
H	1.838319	-1.707721	3.078414
H	0.777152	2.634961	6.120302
H	-0.568369	3.481549	5.365442
H	-0.724554	1.781219	5.786791
H	3.937046	-3.016320	-0.709209
H	2.243971	-3.086963	-1.166094

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	1.717077
F2	C19	1.332712
O3	C15	1.197200
O4	C16	1.198371
O5	C20	1.343721
O5	C28	1.398237
O6	C29	1.318648
O6	C26	1.434889
O7	C29	1.199382
N8	C15	1.396873
N8	C16	1.394915
N8	C17	1.404229
C9	H31	1.093703
C9	C10	1.529042
C9	H30	1.090796
C9	C11	1.530088
C10	H33	1.093623
C10	H32	1.090861
C10	C12	1.529997
C11	C13	1.484288
C11	H35	1.092102
C11	H34	1.094742
C12	H37	1.092222
C12	H36	1.094875
C12	C14	1.484184
C13	C15	1.488157
C13	C14	1.332382
C14	C16	1.486562
C17	C19	1.381125
C17	C18	1.388530
C18	C20	1.387622
C18	H38	1.081651
C19	C22	1.379917
C20	C24	1.397708
C21	C25	1.524082
C21	C23	1.524185
C21	H39	1.095740
C21	H40	1.095538
C22	H43	1.080998
C22	C24	1.382176
C23	H41	1.093366
C23	H42	1.093332
C23	C26	1.514974
C25	H44	1.093857
C25	C27	1.521479
C25	H45	1.092630
C26	H46	1.092276
C26	H47	1.090739
C27	H49	1.090038
C27	H50	1.091325
C27	H48	1.091337
C28	C29	1.523327
C28	H51	1.091995
C28	H52	1.095368

Total SCF energy

	Value	Units
Total Energy	-1805.18591589	Eh
Nuclear Repulsion	3057.86160690	Eh
Electronic Energy	-4863.04752279	Eh
One Electron Energy	-8553.57360091	Eh
Two Electron Energy	3690.52607812	Eh
Potential Energy	-3604.21032509	Eh
Kinetic Energy	1799.02440920	Eh
Virial Ratio	2.00342492
Dispersion correction	-0.027638290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.00757	25.76694	-1.24062
y	-2.00888	1.95661	-0.05227
z	41.28783	-40.69209	0.59574
μ [Debye]			3.50067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18591589	Eh
Final Single Point Energy	-1805.21355418
Nuclear Repulsion	3057.8616069	Eh
Dispersion correction	-0.027638290	Eh

Report data

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