flumiclorac-pentyl_CONF275_gas

Title:	flumiclorac-pentyl_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364135
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_CONF275_gas
Cl	3.872993	-1.159172	2.465198
F	-0.981596	-2.406950	2.072335
O	-2.708489	0.079450	3.044656
O	-1.446914	0.009439	-1.332199
O	2.957705	1.279233	1.290593
O	2.614922	1.187556	-1.334434
O	1.736870	3.250671	-1.406062
N	-1.701369	-0.001395	0.966055
C	-6.242977	1.020228	0.335320
C	-5.976197	0.262023	-0.965302
C	-5.370063	0.506147	1.481956
C	-4.531018	0.433855	-1.438511
C	-3.980984	0.307431	0.997532
C	-3.611266	0.287046	-0.282509
C	-2.777527	0.114612	1.850618
C	-2.139093	0.084939	-0.356218
C	-0.376536	-0.261855	1.348395
C	0.612317	0.692501	1.151938
C	-0.037755	-1.482153	1.900035
C	1.935648	0.426164	1.473233
C	2.329463	-0.868314	-4.453232
C	1.264055	-1.760826	2.263020
C	2.751022	-0.458914	-3.047732
C	2.244944	-0.811954	2.042882
C	2.935131	-2.199123	-4.882297
C	2.184423	0.891922	-2.670302
C	2.513061	-2.613979	-6.283534
C	2.711371	2.488224	0.632224
C	2.286610	2.356459	-0.824898
H	-6.042907	2.084431	0.180432
H	-7.296137	0.940016	0.608252
H	-6.179078	-0.801694	-0.810925
H	-6.662026	0.597937	-1.744334
H	-5.381907	1.196712	2.328140
H	-5.755672	-0.442196	1.870221
H	-4.281371	-0.291026	-2.216513
H	-4.386166	1.418791	-1.894255
H	0.309814	1.642797	0.733434
H	2.622111	-0.092864	-5.169788
H	1.237554	-0.931587	-4.505868
H	3.842612	-0.428532	-2.983694
H	2.414098	-1.208832	-2.327088
H	1.514572	-2.717462	2.699546
H	4.026115	-2.132180	-4.831891
H	2.648602	-2.975593	-4.166928
H	2.532853	1.670211	-3.353822
H	1.091724	0.883224	-2.699696
H	2.812878	-1.871239	-7.024778
H	2.962256	-3.564531	-6.571432
H	1.430090	-2.727402	-6.353787
H	3.652491	3.041406	0.662184
H	1.966649	3.103432	1.148998

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	1.717398
F2	C19	1.332581
O3	C15	1.196549
O4	C16	1.198896
O5	C28	1.398495
O5	C20	1.343758
O6	C29	1.316719
O6	C26	1.434319
O7	C29	1.199825
N8	C15	1.397865
N8	C17	1.403284
N8	C16	1.395515
C9	H31	1.090904
C9	H30	1.093868
C9	C11	1.530043
C9	C10	1.528942
C10	H32	1.093840
C10	C12	1.530358
C10	H33	1.090913
C11	C13	1.484485
C11	H34	1.092267
C11	H35	1.094897
C12	C14	1.484533
C12	H37	1.094890
C12	H36	1.092274
C13	C14	1.332521
C13	C15	1.487697
C14	C16	1.487808
C17	C19	1.381378
C17	C18	1.388244
C18	H38	1.081534
C18	C20	1.387577
C19	C22	1.379901
C20	C24	1.397534
C21	C23	1.523401
C21	C25	1.523805
C21	H39	1.095636
C21	H40	1.095007
C22	C24	1.382376
C22	H43	1.080956
C23	H41	1.093889
C23	C26	1.512695
C23	H42	1.093262
C25	H44	1.094198
C25	C27	1.521090
C25	H45	1.093964
C26	H46	1.092857
C26	H47	1.093129
C27	H48	1.091327
C27	H50	1.091158
C27	H49	1.090051
C28	C29	1.523479
C28	H51	1.092069
C28	H52	1.095512

Total SCF energy

	Value	Units
Total Energy	-1805.18746380	Eh
Nuclear Repulsion	2999.42041645	Eh
Electronic Energy	-4804.60788025	Eh
One Electron Energy	-8436.79841692	Eh
Two Electron Energy	3632.19053667	Eh
Potential Energy	-3604.20379401	Eh
Kinetic Energy	1799.01633021	Eh
Virial Ratio	2.00343028
Dispersion correction	-0.025935469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.44492	13.35602	-1.08890
y	0.69972	-0.66827	0.03145
z	-47.89818	47.05742	-0.84075
μ [Debye]			3.49769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.1874638	Eh
Final Single Point Energy	-1805.21339927
Nuclear Repulsion	2999.42041645	Eh
Dispersion correction	-0.025935469	Eh

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