flumiclorac-pentyl_CONF81_gas

Title:	flumiclorac-pentyl_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364057
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_CONF81_gas
Cl	3.828983	2.573950	2.587176
F	-1.000332	3.174273	1.342625
O	-1.814052	-0.937842	1.988950
O	-1.445805	1.960896	-1.506306
O	3.382035	-0.055473	1.582180
O	3.100117	-2.542533	-0.932891
O	3.579036	-0.355989	-1.133417
N	-1.268075	0.621905	0.371639
C	-5.711394	-0.712742	-0.336574
C	-5.327178	-0.407495	-1.784641
C	-4.519806	-1.224405	0.475316
C	-4.254042	0.679372	-1.879667
C	-3.332228	-0.381771	0.188997
C	-3.221094	0.459992	-0.837132
C	-2.087356	-0.318449	1.000402
C	-1.902022	1.143919	-0.760500
C	-0.044601	1.082187	0.885841
C	1.063098	0.246292	0.938249
C	0.063917	2.372779	1.367618
C	2.268066	0.689140	1.464565
C	0.401648	-2.856493	-2.116777
C	1.253444	2.844067	1.883544
C	1.580266	-2.195895	-2.820194
C	2.347380	2.002282	1.935396
C	-0.944637	-2.321189	-2.585411
C	2.934756	-2.693586	-2.348877
C	-2.110712	-3.000716	-1.885075
C	3.389102	-1.343790	1.051678
C	3.371163	-1.326992	-0.469209
H	-6.101722	0.194646	0.133125
H	-6.518453	-1.446313	-0.310607
H	-4.957146	-1.321143	-2.258602
H	-6.209189	-0.104371	-2.350613
H	-4.739627	-1.219159	1.545123
H	-4.296730	-2.266397	0.223172
H	-3.795145	0.693935	-2.870940
H	-4.693107	1.673135	-1.744848
H	0.945650	-0.758524	0.556482
H	0.478327	-2.711822	-1.034682
H	0.438955	-3.940019	-2.274161
H	1.526586	-1.109752	-2.713963
H	1.522921	-2.394884	-3.895076
H	1.322335	3.858154	2.251415
H	-0.984538	-1.241363	-2.411283
H	-1.037370	-2.452354	-3.667505
H	3.034438	-3.765410	-2.521872
H	3.742200	-2.184666	-2.878480
H	-2.135660	-4.069591	-2.102726
H	-2.039012	-2.890935	-0.801242
H	-3.066556	-2.577956	-2.195274
H	2.572837	-1.964796	1.439042
H	4.320620	-1.805786	1.386587

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	1.716616
F2	C19	1.332533
O3	C15	1.198153
O4	C16	1.196583
O5	C20	1.345068
O5	C28	1.393285
O6	C29	1.328912
O6	C26	1.433589
O7	C29	1.194667
N8	C16	1.398616
N8	C15	1.396721
N8	C17	1.404689
C9	C10	1.528952
C9	C11	1.529982
C9	H31	1.090938
C9	H30	1.093767
C10	C12	1.530337
C10	H33	1.090941
C10	H32	1.093762
C11	H35	1.095028
C11	H34	1.092170
C11	C13	1.484032
C12	H36	1.092438
C12	H37	1.094769
C12	C14	1.483910
C13	C15	1.487311
C13	C14	1.331862
C14	C16	1.487810
C17	C18	1.388692
C17	C19	1.381851
C18	C20	1.387469
C18	H38	1.081293
C19	C22	1.379589
C20	C24	1.397252
C21	C25	1.522712
C21	H39	1.094413
C21	H40	1.095532
C21	C23	1.523261
C22	C24	1.381299
C22	H43	1.080947
C23	C26	1.518051
C23	H42	1.094649
C23	H41	1.092645
C25	C27	1.520513
C25	H44	1.094503
C25	H45	1.093952
C26	H47	1.091533
C26	H46	1.090262
C27	H49	1.091736
C27	H50	1.090223
C27	H48	1.091095
C28	C29	1.521086
C28	H52	1.092397
C28	H51	1.096352

Total SCF energy

	Value	Units
Total Energy	-1805.18482078	Eh
Nuclear Repulsion	3115.05202360	Eh
Electronic Energy	-4920.23684438	Eh
One Electron Energy	-8667.83818372	Eh
Two Electron Energy	3747.60133934	Eh
Potential Energy	-3604.21569989	Eh
Kinetic Energy	1799.03087911	Eh
Virial Ratio	2.00342070
Dispersion correction	-0.031668860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.86163	31.53679	-1.32484
y	-38.50504	36.71408	-1.79095
z	-32.09117	31.25506	-0.83610
μ [Debye]			6.04808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18482078	Eh
Final Single Point Energy	-1805.21648964
Nuclear Repulsion	3115.0520236	Eh
Dispersion correction	-0.031668860	Eh

Report data

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