flumiclorac-pentyl_CONF149_gas

Title:	flumiclorac-pentyl_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364179
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_CONF149_gas
Cl	3.955484	-2.046976	-0.963875
F	-0.765826	-1.122786	-2.421890
O	-2.564348	-2.729080	-0.012122
O	-1.523930	1.700760	0.139023
O	2.867223	-1.447502	1.628186
O	3.395242	1.080072	1.118308
O	2.252277	1.775679	2.924711
N	-1.655788	-0.607173	0.097490
C	-6.334798	-0.187910	-0.012596
C	-5.988706	1.075819	0.775121
C	-5.326673	-1.310495	0.240452
C	-4.626307	1.644891	0.372250
C	-3.950392	-0.756365	0.201237
C	-3.643576	0.539427	0.249626
C	-2.694908	-1.543430	0.081263
C	-2.166323	0.688867	0.157332
C	-0.309136	-0.933633	-0.136137
C	0.606719	-1.004698	0.902956
C	0.111581	-1.212496	-1.422905
C	1.930129	-1.348435	0.663922
C	1.958879	3.654139	-1.240025
C	1.416162	-1.571089	-1.689797
C	2.014411	2.393019	-0.385295
C	2.321936	-1.632269	-0.645582
C	0.659044	3.798791	-2.027099
C	3.282782	2.339316	0.444216
C	0.413348	2.675233	-3.025014
C	2.790671	-0.545107	2.699995
C	2.764563	0.914944	2.266508
H	-7.338665	-0.528117	0.245637
H	-6.351372	0.045187	-1.081153
H	-6.761487	1.832166	0.631277
H	-5.978224	0.841997	1.843688
H	-5.502158	-1.777788	1.215011
H	-5.433065	-2.111838	-0.494072
H	-4.693290	2.175877	-0.582845
H	-4.278005	2.384438	1.096747
H	0.256616	-0.795210	1.904906
H	2.806213	3.664030	-1.934878
H	2.082029	4.532783	-0.598984
H	1.974022	1.504074	-1.020456
H	1.138035	2.353821	0.265470
H	1.727279	-1.786376	-2.702472
H	-0.180443	3.851103	-1.329528
H	0.678417	4.754287	-2.557572
H	4.166049	2.393047	-0.192790
H	3.326967	3.162395	1.160143
H	0.254005	1.718363	-2.528168
H	-0.473929	2.872943	-3.626793
H	1.255495	2.558538	-3.710207
H	3.683725	-0.719089	3.304425
H	1.928693	-0.724758	3.349607

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	1.715159
F2	C19	1.332615
O3	C15	1.196467
O4	C16	1.198721
O5	C28	1.403193
O5	C20	1.348245
O6	C29	1.320374
O6	C26	1.432740
O7	C29	1.198554
N8	C15	1.398789
N8	C17	1.405215
N8	C16	1.394255
C9	H31	1.093811
C9	C11	1.529884
C9	H30	1.090951
C9	C10	1.528819
C10	H33	1.093900
C10	H32	1.090845
C10	C12	1.530451
C11	C13	1.484166
C11	H34	1.094953
C11	H35	1.092243
C12	C14	1.484199
C12	H37	1.092309
C12	H36	1.094824
C13	C15	1.486642
C13	C14	1.332499
C14	C16	1.487658
C17	C19	1.382223
C17	C18	1.386923
C18	C20	1.388059
C18	H38	1.081832
C19	C22	1.379040
C20	C24	1.396021
C21	C23	1.524490
C21	H40	1.094584
C21	H39	1.095853
C21	C25	1.526427
C22	H43	1.081043
C22	C24	1.383674
C23	H41	1.093290
C23	C26	1.516489
C23	H42	1.092276
C25	C27	1.522690
C25	H45	1.093046
C25	H44	1.092740
C26	H47	1.091770
C26	H46	1.090332
C27	H50	1.091933
C27	H49	1.090178
C27	H48	1.089884
C28	H51	1.092314
C28	C29	1.523267
C28	H52	1.094201

Total SCF energy

	Value	Units
Total Energy	-1805.18276723	Eh
Nuclear Repulsion	3125.85915548	Eh
Electronic Energy	-4931.04192271	Eh
One Electron Energy	-8689.79625509	Eh
Two Electron Energy	3758.75433238	Eh
Potential Energy	-3604.21349936	Eh
Kinetic Energy	1799.03073213	Eh
Virial Ratio	2.00341964
Dispersion correction	-0.031031906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.72525	22.49870	-1.22654
y	32.70392	-32.20742	0.49650
z	-2.72405	2.77595	0.05189
μ [Debye]			3.36595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18276723	Eh
Final Single Point Energy	-1805.21379914
Nuclear Repulsion	3125.85915548	Eh
Dispersion correction	-0.031031906	Eh

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