flumiclorac-pentyl_CONF218_gas

Title:	flumiclorac-pentyl_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364150
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_CONF218_gas
Cl	4.011989	-2.644806	0.501111
F	-0.772044	-2.800830	-1.039115
O	-2.644332	-2.450049	1.391898
O	-1.155903	1.404127	-0.526735
O	3.076087	-0.382092	1.967414
O	2.737066	1.696875	0.402469
O	2.111753	3.051970	2.078785
N	-1.525631	-0.646418	0.474762
C	-6.079699	0.467084	0.768083
C	-5.705049	1.290305	-0.464783
C	-5.241230	-0.808212	0.875004
C	-4.248219	1.756174	-0.419128
C	-3.819370	-0.491866	0.589865
C	-3.383110	0.636826	0.031807
C	-2.652673	-1.364877	0.888893
C	-1.900423	0.580214	-0.072041
C	-0.209717	-1.133162	0.506987
C	0.754896	-0.510594	1.287284
C	0.146017	-2.222380	-0.265475
C	2.071194	-0.949280	1.278890
C	1.600871	2.617533	-3.043214
C	1.436788	-2.708991	-0.256571
C	2.162512	1.783881	-1.899375
C	2.394435	-2.068658	0.508117
C	1.512451	1.835010	-4.347736
C	2.246506	2.579400	-0.615453
C	0.951166	2.662716	-5.494629
C	2.862135	0.848405	2.597453
C	2.522462	2.004300	1.663583
H	-5.929899	1.072176	1.666766
H	-7.139655	0.210856	0.740918
H	-5.860098	0.685209	-1.362513
H	-6.365276	2.153817	-0.555361
H	-5.337900	-1.264523	1.862401
H	-5.591414	-1.564202	0.164901
H	-3.919747	2.120255	-1.395232
H	-4.131759	2.602488	0.265772
H	0.444166	0.332193	1.890062
H	2.221220	3.507294	-3.197374
H	0.604461	2.981077	-2.771815
H	3.153203	1.404383	-2.165486
H	1.520447	0.915029	-1.733641
H	1.698746	-3.567887	-0.858403
H	2.505329	1.461846	-4.615474
H	0.889239	0.949563	-4.193490
H	2.923922	3.431984	-0.712146
H	1.264169	2.960909	-0.331166
H	0.898149	2.085113	-6.417597
H	-0.055889	3.017486	-5.269908
H	1.570743	3.539228	-5.690674
H	3.793989	1.085371	3.113820
H	2.083348	0.797326	3.366681

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	1.717113
F2	C19	1.332651
O3	C15	1.196111
O4	C16	1.199954
O5	C28	1.398874
O5	C20	1.343718
O6	C26	1.433759
O6	C29	1.315665
O7	C29	1.199453
N8	C17	1.403420
N8	C15	1.399254
N8	C16	1.394306
C9	C10	1.529057
C9	H30	1.093713
C9	H31	1.090824
C9	C11	1.529981
C10	C12	1.530187
C10	H32	1.093664
C10	H33	1.090760
C11	H34	1.092025
C11	H35	1.094713
C11	C13	1.484273
C12	H37	1.094942
C12	C14	1.484822
C12	H36	1.092350
C13	C15	1.487531
C13	C14	1.332553
C14	C16	1.487397
C17	C19	1.381897
C17	C18	1.388140
C18	H38	1.081751
C18	C20	1.387500
C19	C22	1.379478
C20	C24	1.396991
C21	C23	1.522755
C21	H39	1.095570
C21	C25	1.523791
C21	H40	1.094831
C22	C24	1.382701
C22	H43	1.080984
C23	C26	1.512733
C23	H42	1.092986
C23	H41	1.093756
C25	H45	1.093710
C25	C27	1.521677
C25	H44	1.093957
C26	H46	1.093225
C26	H47	1.091492
C27	H50	1.091138
C27	H48	1.090094
C27	H49	1.091110
C28	H51	1.091393
C28	H52	1.095824
C28	C29	1.524331

Total SCF energy

	Value	Units
Total Energy	-1805.18657977	Eh
Nuclear Repulsion	3064.74907169	Eh
Electronic Energy	-4869.93565146	Eh
One Electron Energy	-8567.40819832	Eh
Two Electron Energy	3697.47254686	Eh
Potential Energy	-3604.21020235	Eh
Kinetic Energy	1799.02362258	Eh
Virial Ratio	2.00342572
Dispersion correction	-0.027998681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.31853	20.97494	-1.34359
y	34.73939	-34.14166	0.59772
z	-25.65479	25.24331	-0.41148
μ [Debye]			3.88141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18657977	Eh
Final Single Point Energy	-1805.21457845
Nuclear Repulsion	3064.74907169	Eh
Dispersion correction	-0.027998681	Eh

Report data

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