Halfenprox_CONF496_gas

Title:	Halfenprox_CONF496_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460248
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_CONF496_gas
Br	2.301118	-2.640795	-2.259142
F	1.425902	-5.070706	-1.537638
F	3.467629	-4.703407	-0.986829
O	-3.719173	1.355530	0.548307
O	1.941704	-3.818498	0.225934
O	-0.290391	5.044340	0.637483
C	-2.339296	-0.309492	1.594485
C	-2.673765	0.449258	0.301713
C	-1.199468	-1.259771	1.246635
C	-3.559242	-1.098697	2.087175
C	-1.939867	0.690472	2.681722
C	-1.421013	-2.346796	0.401124
C	0.096780	-1.077090	1.719162
C	-4.071393	2.151342	-0.544551
C	-0.408610	-3.216855	0.032560
C	1.127795	-1.928311	1.353602
C	0.872537	-2.990826	0.508877
C	-3.041320	3.196844	-0.903520
C	-2.144150	3.654439	0.049703
C	-2.999143	3.730904	-2.187296
C	-1.196022	4.608742	-0.289997
C	-2.077904	4.716088	-2.504996
C	-1.159032	5.154339	-1.562479
C	2.262425	-4.155834	-1.026596
C	0.450650	4.104833	1.292914
C	0.953469	2.979618	0.648025
C	0.727065	4.325980	2.634963
C	1.740158	2.083905	1.355176
C	1.515482	3.421679	3.329837
C	2.023388	2.296180	2.697086
H	-1.769242	0.962784	-0.053216
H	-2.966563	-0.259764	-0.487549
H	-3.949983	-1.778643	1.329555
H	-3.301977	-1.694210	2.963806
H	-4.368632	-0.424258	2.363514
H	-2.788235	1.319998	2.944689
H	-1.127970	1.350263	2.367609
H	-1.622431	0.176501	3.590460
H	-2.413549	-2.539139	0.014564
H	0.327883	-0.253505	2.378929
H	-4.287013	1.538488	-1.432642
H	-5.007724	2.645117	-0.270174
H	-0.635087	-4.055831	-0.609163
H	2.131227	-1.768711	1.726212
H	-2.171713	3.259016	1.057619
H	-3.688932	3.375575	-2.943736
H	-2.055124	5.131598	-3.503822
H	-0.416872	5.902003	-1.808692
H	0.743525	2.806085	-0.399575
H	0.326851	5.204653	3.123573
H	2.134044	1.213765	0.845798
H	1.728959	3.598637	4.375747
H	2.641108	1.595160	3.242484

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	1.953461
F2	C24	1.340867
F3	C24	1.324362
O4	C14	1.397038
O4	C8	1.405352
O5	C17	1.381382
O5	C24	1.336222
O6	C25	1.364333
O6	C21	1.367528
C7	C11	1.530214
C7	C10	1.534228
C7	C8	1.535848
C7	C9	1.524217
C8	H31	1.099020
C8	H32	1.100626
C9	C12	1.394846
C9	C13	1.391730
C10	H33	1.090410
C10	H35	1.089194
C10	H34	1.090552
C11	H36	1.088661
C11	H38	1.091209
C11	H37	1.092322
C12	H39	1.082383
C12	C15	1.384847
C13	C16	1.386075
C13	H40	1.080275
C14	H42	1.093532
C14	C18	1.510955
C14	H41	1.100358
C15	H43	1.080269
C15	C17	1.385390
C16	H44	1.082214
C16	C17	1.381179
C18	C20	1.391071
C18	C19	1.386702
C19	H45	1.083058
C19	C21	1.387457
C20	C22	1.385714
C20	H46	1.083637
C21	C23	1.385011
C22	C23	1.387346
C22	H47	1.082045
C23	H48	1.081861
C25	C27	1.387951
C25	C26	1.390977
C26	H49	1.082431
C26	C28	1.386089
C27	H50	1.082117
C27	C29	1.386438
C28	C30	1.387805
C28	H51	1.082477
C29	H52	1.082042
C29	C30	1.387476
C30	H53	1.081881

Total SCF energy

	Value	Units
Total Energy	-3928.09242304	Eh
Nuclear Repulsion	3467.75247650	Eh
Electronic Energy	-7395.84489954	Eh
One Electron Energy	-12330.98832001	Eh
Two Electron Energy	4935.14342047	Eh
Potential Energy	-7846.92504742	Eh
Kinetic Energy	3918.83262438	Eh
Virial Ratio	2.00236290
Dispersion correction	-0.031599794	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.21952	55.46523	-0.75429
y	58.73447	-58.33617	0.39830
z	42.99136	-42.95639	0.03497
μ [Debye]			2.16994

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09242304	Eh
Final Single Point Energy	-3928.12402284
Nuclear Repulsion	3467.7524765	Eh
Dispersion correction	-0.031599794	Eh

Report data

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