flumiclorac-pentyl_CONF182_gas

Title:	flumiclorac-pentyl_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364158
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_CONF182_gas
Cl	3.279864	1.749635	-2.484937
F	-1.352284	2.914269	-0.924660
O	-3.445511	0.980208	-2.083683
O	-1.310619	-0.551953	1.639466
O	2.398305	-0.910196	-1.932085
O	2.454515	-1.659945	0.591977
O	1.620193	-3.695125	0.156015
N	-2.026683	0.298643	-0.389588
C	-6.426403	-0.724372	0.903210
C	-5.809620	-0.491504	2.282987
C	-5.757110	0.132880	-0.173012
C	-4.328677	-0.874168	2.313760
C	-4.284338	0.095418	0.007874
C	-3.658838	-0.355343	1.094749
C	-3.268748	0.535147	-0.987291
C	-2.191562	-0.244297	0.886607
C	-0.782728	0.638554	-0.942576
C	0.158056	-0.348346	-1.205467
C	-0.459798	1.960272	-1.185614
C	1.423048	-0.023421	-1.672401
C	4.367341	-0.374036	2.399529
C	0.780831	2.309316	-1.678227
C	2.885674	-0.599441	2.676537
C	1.719618	1.321386	-1.908513
C	4.933026	0.829576	3.142210
C	2.316575	-1.831029	2.008991
C	6.414603	1.042840	2.867001
C	2.169445	-2.264305	-1.669754
C	2.039710	-2.627661	-0.196248
H	-6.323600	-1.780159	0.636346
H	-7.496616	-0.514975	0.929219
H	-5.913424	0.563589	2.552203
H	-6.353851	-1.058715	3.039357
H	-6.026114	-0.208513	-1.174948
H	-6.100535	1.170689	-0.112130
H	-3.839054	-0.486792	3.209979
H	-4.209213	-1.961610	2.357948
H	-0.131257	-1.373678	-1.021139
H	4.527247	-0.240229	1.326570
H	4.930561	-1.270367	2.683099
H	2.304328	0.276199	2.375033
H	2.725106	-0.714956	3.752735
H	1.019290	3.347393	-1.863128
H	4.374868	1.726223	2.856469
H	4.773736	0.704857	4.217769
H	2.849122	-2.732616	2.323132
H	1.259753	-1.957852	2.252891
H	7.001388	0.171453	3.163062
H	6.598293	1.214952	1.805223
H	6.805032	1.902413	3.411983
H	3.033517	-2.796780	-2.072143
H	1.289632	-2.651214	-2.195766

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	1.717565
F2	C19	1.332193
O3	C15	1.196411
O4	C16	1.198962
O5	C28	1.398144
O5	C20	1.343478
O6	C26	1.433955
O6	C29	1.315232
O7	C29	1.199818
N8	C17	1.403125
N8	C15	1.398538
N8	C16	1.396654
C9	H31	1.090816
C9	H30	1.093833
C9	C10	1.529194
C9	C11	1.530061
C10	C12	1.529892
C10	H33	1.090876
C10	H32	1.093834
C11	H34	1.092148
C11	C13	1.484311
C11	H35	1.094849
C12	C14	1.484537
C12	H37	1.094876
C12	H36	1.092245
C13	C15	1.488334
C13	C14	1.332566
C14	C16	1.486120
C17	C19	1.382132
C17	C18	1.388581
C18	H38	1.081196
C18	C20	1.387014
C19	C22	1.379732
C20	C24	1.397215
C21	H39	1.093030
C21	C25	1.523239
C21	C23	1.524099
C21	H40	1.095919
C22	H43	1.081043
C22	C24	1.382157
C23	H42	1.094225
C23	C26	1.512052
C23	H41	1.093441
C25	H44	1.094150
C25	C27	1.521937
C25	H45	1.094420
C26	H47	1.091991
C26	H46	1.093229
C27	H50	1.090094
C27	H48	1.091460
C27	H49	1.091209
C28	H51	1.091818
C28	H52	1.095654
C28	C29	1.523180

Total SCF energy

	Value	Units
Total Energy	-1805.18766476	Eh
Nuclear Repulsion	3022.24113606	Eh
Electronic Energy	-4827.42880082	Eh
One Electron Energy	-8482.46028309	Eh
Two Electron Energy	3655.03148227	Eh
Potential Energy	-3604.20929238	Eh
Kinetic Energy	1799.02162762	Eh
Virial Ratio	2.00342744
Dispersion correction	-0.026649362	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35861	-4.36475	-1.00614
y	-13.11785	12.88713	-0.23072
z	36.25043	-35.26229	0.98813
μ [Debye]			3.63216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18766476	Eh
Final Single Point Energy	-1805.21431413
Nuclear Repulsion	3022.24113606	Eh
Dispersion correction	-0.026649362	Eh

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