Halfenprox_CONF113_gas

Title:	Halfenprox_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412143
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF113_gas
Br	2.088834	-1.122850	1.920000
F	3.726788	-2.843620	0.653193
F	1.959380	-3.758717	1.460229
O	-4.012656	0.190086	0.526660
O	1.899683	-2.588200	-0.429197
O	1.013084	3.293402	0.502364
C	-3.489516	-1.092917	-1.531844
C	-3.852802	0.248088	-0.865929
C	-2.065774	-1.513944	-1.186958
C	-3.583691	-0.883388	-3.050361
C	-4.525717	-2.140386	-1.127812
C	-1.767778	-2.718945	-0.559115
C	-0.992389	-0.685963	-1.521806
C	-2.864347	0.402612	1.311885
C	-0.461232	-3.095439	-0.274813
C	0.314983	-1.035246	-1.239472
C	0.571256	-2.243477	-0.615923
C	-2.254431	1.768172	1.120706
C	-0.897696	1.895989	0.866589
C	-3.042300	2.914230	1.212318
C	-0.330791	3.156211	0.716673
C	-2.468090	4.165071	1.068813
C	-1.108105	4.296525	0.816405
C	2.419543	-2.690776	0.795356
C	1.569890	2.639377	-0.556715
C	0.957604	2.602741	-1.804939
C	2.806971	2.040955	-0.364964
C	1.600664	1.974945	-2.861068
C	3.439008	1.416666	-1.429251
C	2.841567	1.379299	-2.681020
H	-3.130854	1.022480	-1.156788
H	-4.821173	0.563648	-1.267259
H	-3.305655	-1.792769	-3.583476
H	-4.603044	-0.623335	-3.342462
H	-2.928472	-0.085225	-3.401872
H	-4.358912	-3.087955	-1.642620
H	-5.524711	-1.797012	-1.401246
H	-4.533474	-2.327500	-0.054803
H	-2.559798	-3.398481	-0.278775
H	-1.165543	0.267194	-2.005284
H	-3.202277	0.297953	2.345906
H	-2.100044	-0.365351	1.151218
H	-0.267826	-4.051874	0.189861
H	1.130917	-0.376534	-1.506084
H	-0.276561	1.010612	0.788372
H	-4.104699	2.822904	1.399287
H	-3.081697	5.052894	1.147815
H	-0.652784	5.271189	0.700269
H	-0.005865	3.073741	-1.954644
H	3.267098	2.069085	0.613569
H	1.126684	1.954952	-3.833781
H	4.401551	0.948157	-1.273423
H	3.336425	0.888718	-3.507991

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.957699
F2	C24	1.323806
F3	C24	1.339516
O4	C8	1.402933
O4	C14	1.407252
O5	C17	1.385070
O5	C24	1.334281
O6	C21	1.367754
O6	C25	1.363609
C7	C10	1.535795
C7	C11	1.527791
C7	C9	1.524222
C7	C8	1.540686
C8	H32	1.094708
C8	H31	1.097948
C9	C13	1.396364
C9	C12	1.391048
C10	H34	1.091802
C10	H35	1.090842
C10	H33	1.090179
C11	H37	1.091174
C11	H38	1.089229
C11	H36	1.091210
C12	H39	1.080581
C12	C15	1.389114
C13	C16	1.382365
C13	H40	1.082701
C14	C18	1.507747
C14	H41	1.092863
C14	H42	1.095326
C15	H43	1.080785
C15	C17	1.381386
C16	H44	1.082004
C16	C17	1.383586
C18	C20	1.393764
C18	C19	1.386233
C19	C21	1.389970
C19	H45	1.084352
C20	H46	1.082585
C20	C22	1.383804
C21	C23	1.383647
C22	C23	1.389442
C22	H47	1.082120
C23	H48	1.082023
C25	C27	1.387533
C25	C26	1.390791
C26	H49	1.082832
C26	C28	1.386745
C27	H50	1.081682
C27	C29	1.386331
C28	C30	1.388183
C28	H51	1.082233
C29	C30	1.387537
C29	H52	1.081791
C30	H53	1.081404

Total SCF energy

	Value	Units
Total Energy	-3928.09108116	Eh
Nuclear Repulsion	3693.29380324	Eh
Electronic Energy	-7621.38488440	Eh
One Electron Energy	-12782.27712003	Eh
Two Electron Energy	5160.89223563	Eh
Potential Energy	-7846.93055309	Eh
Kinetic Energy	3918.83947193	Eh
Virial Ratio	2.00236080
Dispersion correction	-0.035803666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-60.02215	59.22443	-0.79772
y	24.31162	-24.12047	0.19115
z	-40.64530	39.81760	-0.82770
μ [Debye]			2.96202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09108116	Eh
Final Single Point Energy	-3928.12688483
Nuclear Repulsion	3693.29380324	Eh
Dispersion correction	-0.035803666	Eh

Report data

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