flumiclorac-pentyl_CONF34_gas

Title:	flumiclorac-pentyl_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364111
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_CONF34_gas
Cl	4.111628	2.874847	0.786157
F	-0.706889	3.386432	-0.538295
O	-1.540044	1.014335	-2.143537
O	-1.931185	0.321284	2.342708
O	3.239109	0.281608	1.574516
O	3.049818	-1.754611	-0.105802
O	2.758447	-3.259749	1.534504
N	-1.369497	0.818755	0.155409
C	-5.762554	-0.321985	-1.089710
C	-5.593708	-1.216762	0.138574
C	-4.430254	-0.071286	-1.798621
C	-4.682326	-0.577671	1.188871
C	-3.376346	0.208510	-0.792161
C	-3.489171	-0.003138	0.518289
C	-2.017129	0.735176	-1.081176
C	-2.213459	0.381584	1.180030
C	-0.065954	1.306040	0.332840
C	0.926336	0.500580	0.879612
C	0.247344	2.596895	-0.048549
C	2.220279	0.973900	1.038774
C	0.687780	-2.085979	-1.990800
C	1.532084	3.083963	0.075138
C	1.574771	-3.199790	-1.446876
C	2.511104	2.275094	0.618513
C	-0.733119	-2.542090	-2.310457
C	2.992202	-2.766573	-1.121933
C	-1.527631	-2.980512	-1.085357
C	3.011384	-0.977154	2.134449
C	2.916909	-2.133514	1.151081
H	-6.473209	-0.768707	-1.786465
H	-6.191284	0.636030	-0.782000
H	-6.566810	-1.439009	0.578693
H	-5.165761	-2.175592	-0.169733
H	-4.135527	-0.941994	-2.394497
H	-4.508762	0.756759	-2.506613
H	-5.210294	0.211124	1.734453
H	-4.377780	-1.306393	1.943396
H	0.654830	-0.504642	1.170105
H	1.142351	-1.673856	-2.896574
H	0.643880	-1.254291	-1.282312
H	1.654911	-3.994415	-2.196569
H	1.130342	-3.668472	-0.566662
H	1.762638	4.093172	-0.235982
H	-1.254141	-1.720181	-2.806060
H	-0.702191	-3.360013	-3.036990
H	3.597308	-3.624180	-0.821670
H	3.462306	-2.303078	-1.989458
H	-1.133809	-3.895321	-0.641852
H	-1.511877	-2.212970	-0.309114
H	-2.572631	-3.169556	-1.335045
H	2.123715	-0.997930	2.777896
H	3.865978	-1.179007	2.783039

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	1.717407
F2	C19	1.331833
O3	C15	1.197560
O4	C16	1.197971
O5	C20	1.343243
O5	C28	1.396376
O6	C26	1.435238
O6	C29	1.319465
O7	C29	1.200220
N8	C16	1.397583
N8	C15	1.398412
N8	C17	1.402909
C9	H31	1.093749
C9	C11	1.529846
C9	H30	1.090898
C9	C10	1.528992
C10	C12	1.530418
C10	H32	1.090883
C10	H33	1.094325
C11	C13	1.483904
C11	H35	1.092280
C11	H34	1.095475
C12	H37	1.092288
C12	H36	1.094809
C12	C14	1.484381
C13	C15	1.486061
C13	C14	1.332218
C14	C16	1.487734
C17	C18	1.390095
C17	C19	1.381998
C18	C20	1.386958
C18	H38	1.081006
C19	C22	1.379525
C20	C24	1.397964
C21	C23	1.524199
C21	H39	1.094032
C21	H40	1.093429
C21	C25	1.526162
C22	H43	1.080950
C22	C24	1.381306
C23	C26	1.517358
C23	H41	1.095395
C23	H42	1.091768
C25	H45	1.094443
C25	C27	1.524576
C25	H44	1.092072
C26	H46	1.091696
C26	H47	1.090149
C27	H48	1.090261
C27	H50	1.090920
C27	H49	1.091752
C28	H52	1.091671
C28	H51	1.096545
C28	C29	1.520890

Total SCF energy

	Value	Units
Total Energy	-1805.18470404	Eh
Nuclear Repulsion	3138.23740868	Eh
Electronic Energy	-4943.42211273	Eh
One Electron Energy	-8714.09606554	Eh
Two Electron Energy	3770.67395281	Eh
Potential Energy	-3604.19738510	Eh
Kinetic Energy	1799.01268106	Eh
Virial Ratio	2.00343078
Dispersion correction	-0.032487200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.20849	30.90936	-1.29913
y	-39.71108	38.95819	-0.75289
z	-15.00625	14.41032	-0.59593
μ [Debye]			4.10617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18470404	Eh
Final Single Point Energy	-1805.21719124
Nuclear Repulsion	3138.23740868	Eh
Dispersion correction	-0.032487200	Eh

Report data

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