flumiclorac-pentyl_CONF569_gas

Title:	flumiclorac-pentyl_CONF569_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364077
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_CONF569_gas
Cl	3.795057	2.575967	2.243397
F	-1.213202	2.297979	2.575937
O	-2.243688	2.825578	-0.586523
O	-1.459178	-1.362290	1.017735
O	3.358592	1.064553	-0.122890
O	3.035388	-1.542821	-0.131155
O	3.321607	-1.719942	-2.357061
N	-1.470930	0.827700	0.280919
C	-5.713250	0.046922	-1.576896
C	-5.740255	-0.995580	-0.458681
C	-4.877236	1.271282	-1.198317
C	-4.341653	-1.527828	-0.140181
C	-3.615996	0.830424	-0.551874
C	-3.380072	-0.398217	-0.093152
C	-2.411080	1.671557	-0.317563
C	-2.009476	-0.441959	0.481903
C	-0.209928	1.242499	0.740736
C	0.942264	0.908682	0.040715
C	-0.107480	1.983315	1.901660
C	2.190588	1.312342	0.491015
C	0.559899	-3.236584	-1.030036
C	1.120519	2.398631	2.373897
C	1.412155	-3.325852	0.232316
C	2.260653	2.062076	1.669365
C	0.947736	-4.219624	-2.127240
C	2.875009	-2.954054	0.080030
C	0.041075	-4.116841	-3.345082
C	3.381179	0.436328	-1.369861
C	3.236197	-1.078065	-1.346271
H	-5.297705	-0.405463	-2.482046
H	-6.729483	0.356633	-1.824833
H	-6.167042	-0.546957	0.442949
H	-6.396485	-1.822767	-0.733094
H	-4.662273	1.888408	-2.073463
H	-5.427336	1.919445	-0.508423
H	-4.332464	-2.074755	0.805149
H	-4.017475	-2.245857	-0.900863
H	0.826166	0.323362	-0.861066
H	0.576185	-2.216621	-1.428060
H	-0.479340	-3.412498	-0.739842
H	1.387747	-4.354594	0.606500
H	0.968246	-2.707003	1.014685
H	1.188127	2.980138	3.282570
H	1.979158	-4.048370	-2.440809
H	0.908828	-5.238050	-1.727279
H	3.407739	-3.156649	1.009095
H	3.362889	-3.513962	-0.718674
H	0.100215	-3.124422	-3.794568
H	0.319486	-4.839336	-4.112389
H	-1.002654	-4.299752	-3.082835
H	4.356932	0.660045	-1.804511
H	2.634620	0.844791	-2.061524

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	1.716972
F2	C19	1.332773
O3	C15	1.196714
O4	C16	1.198730
O5	C28	1.396465
O5	C20	1.342577
O6	C29	1.316370
O6	C26	1.435931
O7	C29	1.200416
N8	C15	1.397912
N8	C17	1.404854
N8	C16	1.393722
C9	H31	1.090928
C9	C11	1.530130
C9	H30	1.093904
C9	C10	1.529034
C10	H33	1.090953
C10	H32	1.093776
C10	C12	1.529973
C11	H35	1.094842
C11	H34	1.092215
C11	C13	1.484241
C12	C14	1.484207
C12	H36	1.092182
C12	H37	1.095123
C13	C14	1.332533
C13	C15	1.488029
C14	C16	1.486989
C17	C19	1.380959
C17	C18	1.388888
C18	C20	1.387092
C18	H38	1.081336
C19	C22	1.379665
C20	C24	1.398399
C21	C25	1.523365
C21	H39	1.094994
C21	C23	1.525727
C21	H40	1.093241
C22	H43	1.080929
C22	C24	1.381861
C23	C26	1.517026
C23	H42	1.091847
C23	H41	1.094952
C25	H44	1.091552
C25	H45	1.094840
C25	C27	1.521755
C26	H47	1.090620
C26	H46	1.089958
C27	H49	1.090079
C27	H48	1.091069
C27	H50	1.091604
C28	H51	1.091359
C28	H52	1.096627
C28	C29	1.521500

Total SCF energy

	Value	Units
Total Energy	-1805.18487199	Eh
Nuclear Repulsion	3072.61560071	Eh
Electronic Energy	-4877.80047270	Eh
One Electron Energy	-8583.11243302	Eh
Two Electron Energy	3705.31196032	Eh
Potential Energy	-3604.20630266	Eh
Kinetic Energy	1799.02143067	Eh
Virial Ratio	2.00342600
Dispersion correction	-0.029138631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.13115	23.83861	-1.29254
y	-42.11404	41.30158	-0.81246
z	-28.37272	28.10933	-0.26339
μ [Debye]			3.93784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18487199	Eh
Final Single Point Energy	-1805.21401062
Nuclear Repulsion	3072.61560071	Eh
Dispersion correction	-0.029138631	Eh

Report data

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