Halfenprox_CONF357_gas

Title:	Halfenprox_CONF357_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412122
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_CONF357_gas
Br	2.370090	-4.206545	-0.925505
F	2.922980	-2.013661	0.500221
F	4.076634	-2.158749	-1.309493
O	-3.482489	1.020512	0.115622
O	2.046677	-1.508500	-1.483960
O	0.532061	3.702946	1.679241
C	-3.560827	-1.323378	-0.445660
C	-4.074119	0.091758	-0.743069
C	-2.061012	-1.390128	-0.715377
C	-4.351030	-2.268530	-1.353849
C	-3.867223	-1.702540	1.007975
C	-1.542240	-2.002148	-1.853068
C	-1.149589	-0.809947	0.169285
C	-3.840480	2.347631	-0.141118
C	-0.177535	-2.054411	-2.095064
C	0.215476	-0.839820	-0.060542
C	0.692127	-1.480153	-1.190462
C	-2.970463	3.273696	0.661208
C	-1.607291	3.018373	0.777930
C	-3.513978	4.404284	1.254439
C	-0.798535	3.905170	1.474778
C	-2.696875	5.282627	1.951641
C	-1.339732	5.043223	2.061844
C	2.861459	-2.316532	-0.802296
C	1.297862	2.998085	0.798252
C	2.253911	2.147393	1.336677
C	1.198702	3.160054	-0.578227
C	3.112804	1.457418	0.494332
C	2.052178	2.450281	-1.408502
C	3.012131	1.599028	-0.881435
H	-3.858856	0.340007	-1.794433
H	-5.170479	0.101611	-0.630525
H	-4.283935	-1.995811	-2.408535
H	-4.008203	-3.298382	-1.249706
H	-5.407773	-2.248239	-1.084645
H	-3.517384	-2.713443	1.219714
H	-4.944181	-1.678376	1.185477
H	-3.407309	-1.031223	1.729732
H	-2.197804	-2.465028	-2.576894
H	-1.498827	-0.313366	1.062457
H	-3.720316	2.576957	-1.211688
H	-4.898893	2.527496	0.097550
H	0.205068	-2.541960	-2.981770
H	0.889623	-0.347917	0.626584
H	-1.187709	2.127686	0.327842
H	-4.576784	4.597979	1.179926
H	-3.121965	6.162308	2.416341
H	-0.695431	5.721282	2.605627
H	2.325624	2.040345	2.411222
H	0.465037	3.834059	-1.001063
H	3.860174	0.800771	0.919314
H	1.968386	2.572812	-2.480176
H	3.673313	1.050265	-1.537225

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	1.956725
F2	C24	1.338681
F3	C24	1.326196
O4	C8	1.396410
O4	C14	1.398327
O5	C17	1.386272
O5	C24	1.334710
O6	C25	1.363606
O6	C21	1.361318
C7	C8	1.534448
C7	C9	1.525335
C7	C11	1.533198
C7	C10	1.530536
C8	H31	1.101513
C8	H32	1.102165
C9	C12	1.392133
C9	C13	1.396398
C10	H34	1.090400
C10	H35	1.090682
C10	H33	1.091439
C11	H36	1.090480
C11	H37	1.091755
C11	H38	1.087713
C12	H39	1.080716
C12	C15	1.386980
C13	C16	1.384599
C13	H40	1.079961
C14	C18	1.502748
C14	H41	1.101431
C14	H42	1.099796
C15	C17	1.379996
C15	H43	1.081821
C16	H44	1.081011
C16	C17	1.383453
C18	C19	1.391780
C18	C20	1.387646
C19	H45	1.082567
C19	C21	1.387837
C20	H46	1.082879
C20	C22	1.387528
C21	C23	1.390218
C22	C23	1.382496
C22	H47	1.081890
C23	H48	1.081937
C25	C26	1.388383
C25	C27	1.389518
C26	C28	1.386834
C26	H49	1.082243
C27	H50	1.082283
C27	C29	1.386202
C28	C30	1.386695
C28	H51	1.081830
C29	H52	1.081906
C29	C30	1.387062
C30	H53	1.080908

Total SCF energy

	Value	Units
Total Energy	-3928.09252837	Eh
Nuclear Repulsion	3533.67404792	Eh
Electronic Energy	-7461.76657628	Eh
One Electron Energy	-12463.55071102	Eh
Two Electron Energy	5001.78413474	Eh
Potential Energy	-7846.93391933	Eh
Kinetic Energy	3918.84139097	Eh
Virial Ratio	2.00236068
Dispersion correction	-0.031741832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-69.25506	67.73310	-1.52196
y	58.86324	-58.65080	0.21244
z	8.36601	-8.91637	-0.55037
μ [Debye]			4.14896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09252837	Eh
Final Single Point Energy	-3928.1242702
Nuclear Repulsion	3533.67404792	Eh
Dispersion correction	-0.031741832	Eh

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