flumiclorac-pentyl_CONF167_gas

Title:	flumiclorac-pentyl_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364166
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_CONF167_gas
Cl	4.097407	2.667703	1.371210
F	-0.857872	2.550938	2.196102
O	-1.707710	2.251691	-2.001629
O	-1.764563	-0.447684	1.666863
O	3.377170	1.139347	-0.930851
O	2.964609	-1.405555	-0.347869
O	2.284815	-1.890635	-2.433381
N	-1.384158	1.049675	-0.053979
C	-5.423909	-0.361523	-1.977271
C	-5.764516	-0.607593	-0.507198
C	-4.474852	0.825899	-2.149764
C	-4.522122	-0.948364	0.318701
C	-3.389014	0.737197	-1.141349
C	-3.406453	-0.047671	-0.064736
C	-2.095398	1.471248	-1.180501
C	-2.123659	0.113151	0.670423
C	-0.080742	1.457858	0.271811
C	0.987304	1.105524	-0.543834
C	0.159696	2.198368	1.412863
C	2.286133	1.464289	-0.216170
C	0.345286	-3.582837	1.318246
C	1.441415	2.578736	1.757071
C	0.943903	-2.396484	0.569802
C	2.497649	2.212557	0.945023
C	0.249092	-4.864830	0.498152
C	2.400791	-2.605814	0.198659
C	-0.467794	-5.980004	1.244583
C	3.237522	0.253110	-2.003603
C	2.762602	-1.143905	-1.624590
H	-4.956491	-1.257577	-2.395955
H	-6.336413	-0.191866	-2.550563
H	-6.237393	0.287162	-0.092514
H	-6.496349	-1.412042	-0.421047
H	-4.054970	0.854092	-3.157667
H	-5.010722	1.772451	-2.025386
H	-4.725808	-0.866381	1.388621
H	-4.218779	-1.987558	0.154549
H	0.767106	0.532631	-1.434398
H	-0.653709	-3.294590	1.655682
H	0.921986	-3.773459	2.229943
H	0.860125	-1.502266	1.190510
H	0.357355	-2.210030	-0.334872
H	1.612848	3.156601	2.654407
H	-0.273182	-4.653869	-0.440058
H	1.246552	-5.210510	0.212641
H	2.996418	-2.812433	1.088187
H	2.531317	-3.432269	-0.501073
H	0.046900	-6.229328	2.173888
H	-1.486930	-5.689225	1.504683
H	-0.526096	-6.889792	0.647095
H	4.229435	0.167954	-2.452149
H	2.570287	0.638183	-2.782340

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	1.716980
F2	C19	1.331621
O3	C15	1.197349
O4	C16	1.198490
O5	C20	1.344142
O5	C28	1.398469
O6	C29	1.318819
O6	C26	1.434296
O7	C29	1.200012
N8	C17	1.404153
N8	C16	1.395957
N8	C15	1.397368
C9	H31	1.090922
C9	H30	1.093933
C9	C10	1.528947
C9	C11	1.529848
C10	C12	1.530287
C10	H33	1.090935
C10	H32	1.093692
C11	C13	1.484525
C11	H34	1.092229
C11	H35	1.094800
C12	H36	1.092217
C12	H37	1.094937
C12	C14	1.484247
C13	C15	1.487886
C13	C14	1.332448
C14	C16	1.487240
C17	C19	1.381364
C17	C18	1.389294
C18	C20	1.386735
C18	H38	1.081572
C19	C22	1.380566
C20	C24	1.397502
C21	C25	1.524898
C21	H40	1.095496
C21	C23	1.525105
C21	H39	1.093133
C22	H43	1.080985
C22	C24	1.381716
C23	H41	1.091752
C23	C26	1.517923
C23	H42	1.094184
C25	H45	1.093589
C25	C27	1.521413
C25	H44	1.094309
C26	H47	1.090729
C26	H46	1.090286
C27	H48	1.091183
C27	H50	1.090002
C27	H49	1.091257
C28	C29	1.523434
C28	H51	1.091942
C28	H52	1.095406

Total SCF energy

	Value	Units
Total Energy	-1805.18477995	Eh
Nuclear Repulsion	3081.50265340	Eh
Electronic Energy	-4886.68743335	Eh
One Electron Energy	-8600.74999830	Eh
Two Electron Energy	3714.06256494	Eh
Potential Energy	-3604.20863499	Eh
Kinetic Energy	1799.02385504	Eh
Virial Ratio	2.00342459
Dispersion correction	-0.028999977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42875	28.19875	-1.23000
y	-47.69378	46.87827	-0.81551
z	-7.15034	6.98727	-0.16307
μ [Debye]			3.77400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18477995	Eh
Final Single Point Energy	-1805.21377993
Nuclear Repulsion	3081.5026534	Eh
Dispersion correction	-0.028999977	Eh

Report data

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