flumiclorac-pentyl_CONF11_gas

Title:	flumiclorac-pentyl_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364203
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_CONF11_gas
Cl	3.959242	0.070371	-2.372321
F	-0.812021	1.650027	-2.421219
O	-2.645807	-0.840481	-2.560681
O	-1.399085	0.345014	1.658374
O	2.940173	-1.782674	-0.457561
O	2.955368	-0.683552	1.936845
O	1.901473	-2.439204	2.873475
N	-1.642163	-0.211987	-0.574236
C	-6.294965	-0.217264	0.094841
C	-5.836045	-0.595833	1.503178
C	-5.326783	-0.725169	-0.975624
C	-4.480482	0.025721	1.846293
C	-3.930745	-0.466297	-0.543777
C	-3.561844	-0.126977	0.690507
C	-2.719771	-0.543599	-1.404231
C	-2.086508	0.050429	0.721080
C	-0.305961	-0.146942	-0.998457
C	0.640833	-1.023680	-0.482134
C	0.082844	0.787420	-1.939885
C	1.965173	-0.966767	-0.891851
C	2.682595	2.258783	1.601469
C	1.390450	0.854334	-2.376967
C	2.001489	1.409884	2.669346
C	2.325699	-0.016635	-1.851144
C	1.998101	3.603088	1.369714
C	2.783775	0.177607	3.071710
C	0.590085	3.494582	0.800654
C	2.681206	-2.620149	0.631476
C	2.447374	-1.899665	1.952112
H	-7.294407	-0.611711	-0.094344
H	-6.372444	0.871562	0.021274
H	-6.580928	-0.285851	2.237489
H	-5.760755	-1.684680	1.578379
H	-5.460740	-1.798718	-1.143717
H	-5.519424	-0.249329	-1.939810
H	-4.589137	1.088639	2.085421
H	-4.048061	-0.435006	2.737309
H	0.307749	-1.750685	0.245974
H	2.728490	1.706639	0.658400
H	3.721314	2.439629	1.897861
H	0.999569	1.111518	2.354855
H	1.871328	2.008032	3.578208
H	1.679708	1.590900	-3.113507
H	1.971166	4.161584	2.311106
H	2.613336	4.196434	0.688326
H	3.789088	0.444906	3.405279
H	2.285910	-0.357712	3.880131
H	0.593812	2.957544	-0.148927
H	-0.087302	2.964787	1.470233
H	0.163544	4.481418	0.617991
H	3.569974	-3.244921	0.744367
H	1.840802	-3.299446	0.454484

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	1.716875
F2	C19	1.332875
O3	C15	1.196238
O4	C16	1.199104
O5	C28	1.398009
O5	C20	1.343479
O6	C26	1.434907
O6	C29	1.318037
O7	C29	1.199175
N8	C16	1.394327
N8	C17	1.403435
N8	C15	1.400035
C9	H30	1.090992
C9	C10	1.528835
C9	C11	1.530111
C9	H31	1.094055
C10	H33	1.094035
C10	H32	1.090941
C10	C12	1.530231
C11	C13	1.484058
C11	H35	1.092332
C11	H34	1.094855
C12	H36	1.094889
C12	C14	1.484269
C12	H37	1.092322
C13	C15	1.487553
C13	C14	1.332172
C14	C16	1.486279
C17	C19	1.382204
C17	C18	1.389848
C18	C20	1.387438
C18	H38	1.081491
C19	C22	1.380345
C20	C24	1.397488
C21	H40	1.095213
C21	H39	1.093777
C21	C25	1.526237
C21	C23	1.524761
C22	H43	1.081060
C22	C24	1.381943
C23	C26	1.514059
C23	H42	1.095789
C23	H41	1.091682
C25	H45	1.093098
C25	H44	1.094926
C25	C27	1.522535
C26	H46	1.092415
C26	H47	1.089945
C27	H48	1.090930
C27	H49	1.089895
C27	H50	1.090481
C28	C29	1.522450
C28	H51	1.092242
C28	H52	1.095011

Total SCF energy

	Value	Units
Total Energy	-1805.18535393	Eh
Nuclear Repulsion	3128.56884261	Eh
Electronic Energy	-4933.75419654	Eh
One Electron Energy	-8695.17845444	Eh
Two Electron Energy	3761.42425790	Eh
Potential Energy	-3604.20548268	Eh
Kinetic Energy	1799.02012875	Eh
Virial Ratio	2.00342699
Dispersion correction	-0.031056867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.48759	19.31065	-1.17694
y	13.56157	-13.42284	0.13873
z	28.13362	-27.46967	0.66395
μ [Debye]			3.45279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18535393	Eh
Final Single Point Energy	-1805.21641079
Nuclear Repulsion	3128.56884261	Eh
Dispersion correction	-0.031056867	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License