Halfenprox_CONF159_gas

Title:	Halfenprox_CONF159_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460225
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF159_gas
Br	1.939928	-3.935087	-0.354430
F	3.644209	-1.920078	0.179845
F	2.503222	-1.646300	-1.619920
O	-4.072599	0.753560	1.196676
O	1.612601	-1.280714	0.385329
O	0.730617	1.973546	0.250111
C	-4.048728	-1.163727	-0.236954
C	-4.428222	0.313486	-0.086263
C	-2.535601	-1.272187	-0.096849
C	-4.497862	-1.636046	-1.624242
C	-4.798046	-1.992108	0.807569
C	-1.702889	-0.726148	-1.073480
C	-1.926432	-1.839914	1.016163
C	-3.989496	2.144782	1.330885
C	-0.324494	-0.737116	-0.955460
C	-0.546438	-1.862866	1.154126
C	0.244878	-1.309574	0.167811
C	-2.788763	2.736417	0.632758
C	-1.546977	2.124335	0.762875
C	-2.902788	3.894998	-0.124653
C	-0.436485	2.666018	0.134932
C	-1.785034	4.434547	-0.745461
C	-0.547553	3.824379	-0.628461
C	2.432290	-2.043450	-0.339421
C	1.928269	2.620331	0.327642
C	3.001222	2.046359	-0.339835
C	2.105638	3.769145	1.089328
C	4.256380	2.625403	-0.242710
C	3.365390	4.342549	1.169447
C	4.445092	3.776977	0.506880
H	-3.919307	0.899684	-0.863935
H	-5.510820	0.434718	-0.249815
H	-4.205638	-2.672982	-1.790783
H	-5.584070	-1.577769	-1.715144
H	-4.073092	-1.041114	-2.433117
H	-4.538867	-3.049730	0.732628
H	-5.873832	-1.908048	0.643141
H	-4.602305	-1.662910	1.826790
H	-2.127261	-0.249538	-1.947758
H	-2.523212	-2.269679	1.807590
H	-4.903972	2.641160	0.974275
H	-3.924420	2.340117	2.404422
H	0.284215	-0.270868	-1.716466
H	-0.088785	-2.299961	2.031700
H	-1.437037	1.213904	1.339981
H	-3.867633	4.374887	-0.236537
H	-1.879292	5.332758	-1.341801
H	0.316438	4.241224	-1.129647
H	2.851837	1.146065	-0.920230
H	1.271770	4.209787	1.620729
H	5.090776	2.171156	-0.760717
H	3.502156	5.236162	1.764118
H	5.425556	4.227747	0.578036

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	1.954722
F2	C24	1.324238
F3	C24	1.342549
O4	C8	1.402165
O4	C14	1.400149
O5	C17	1.385212
O5	C24	1.333761
O6	C25	1.363346
O6	C21	1.361951
C7	C9	1.523465
C7	C10	1.532767
C7	C11	1.529288
C7	C8	1.532606
C8	H31	1.098816
C8	H32	1.101574
C9	C13	1.390035
C9	C12	1.394767
C10	H35	1.090253
C10	H34	1.091562
C10	H33	1.090122
C11	H36	1.091492
C11	H37	1.091521
C11	H38	1.088805
C12	H39	1.082410
C12	C15	1.383482
C13	H40	1.080371
C13	C16	1.387063
C14	C18	1.509693
C14	H42	1.093102
C14	H41	1.099922
C15	C17	1.383340
C15	H43	1.080298
C16	C17	1.380265
C16	H44	1.081959
C18	C19	1.390542
C18	C20	1.388878
C19	C21	1.385975
C19	H45	1.083523
C20	C22	1.387764
C20	H46	1.083392
C21	C23	1.391727
C22	H47	1.082261
C22	C23	1.384685
C23	H48	1.082325
C25	C26	1.387875
C25	C27	1.389748
C26	C28	1.385694
C26	H49	1.081528
C27	C29	1.386429
C27	H50	1.082538
C28	C30	1.386946
C28	H51	1.082076
C29	C30	1.387308
C29	H52	1.082073
C30	H53	1.081465

Total SCF energy

	Value	Units
Total Energy	-3928.09180760	Eh
Nuclear Repulsion	3576.11001603	Eh
Electronic Energy	-7504.20182363	Eh
One Electron Energy	-12548.75567361	Eh
Two Electron Energy	5044.55384998	Eh
Potential Energy	-7846.94085222	Eh
Kinetic Energy	3918.84904462	Eh
Virial Ratio	2.00235854
Dispersion correction	-0.032661940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-61.53536	60.36401	-1.17135
y	60.35970	-59.55116	0.80854
z	5.10932	-5.29838	-0.18906
μ [Debye]			3.64953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0918076	Eh
Final Single Point Energy	-3928.12446954
Nuclear Repulsion	3576.11001603	Eh
Dispersion correction	-0.032661940	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License