Halfenprox_CONF267_gas

Title:	Halfenprox_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460233
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_CONF267_gas
Br	3.950961	-1.488370	-1.878663
F	1.882254	-3.196695	-1.922253
F	2.516739	-2.674506	0.054591
O	-3.906333	0.592345	0.803655
O	1.407771	-1.169453	-1.153415
O	0.486776	2.779280	-0.313559
C	-3.771991	-1.759893	1.150054
C	-4.577591	-0.605021	0.542391
C	-2.362642	-1.686280	0.574551
C	-4.447770	-3.080446	0.767492
C	-3.791064	-1.638167	2.674578
C	-1.260282	-1.334540	1.345282
C	-2.152795	-1.897836	-0.787973
C	-4.283146	1.685842	0.020328
C	0.003063	-1.192708	0.790986
C	-0.900739	-1.760953	-1.362455
C	0.168772	-1.401043	-0.563022
C	-3.158331	2.682871	-0.038345
C	-1.838495	2.249286	-0.088425
C	-3.435593	4.043214	-0.109137
C	-0.816526	3.179611	-0.207905
C	-2.406760	4.962411	-0.241116
C	-1.088919	4.536813	-0.283752
C	2.291126	-2.172884	-1.163495
C	1.097179	2.144488	0.722305
C	0.596809	2.128052	2.018908
C	2.303735	1.517101	0.430059
C	1.310452	1.475156	3.014659
C	3.004180	0.872768	1.434568
C	2.512394	0.844065	2.733716
H	-4.686403	-0.761305	-0.541891
H	-5.594502	-0.600863	0.964975
H	-3.897244	-3.926960	1.178142
H	-5.464307	-3.121858	1.163589
H	-4.512786	-3.224332	-0.311230
H	-3.209163	-2.433235	3.143257
H	-4.816018	-1.727698	3.038231
H	-3.406207	-0.680706	3.022638
H	-1.368913	-1.141350	2.402446
H	-2.980308	-2.165234	-1.432874
H	-4.518081	1.361975	-1.005359
H	-5.192068	2.167217	0.408827
H	0.836506	-0.887574	1.408797
H	-0.763840	-1.908176	-2.425253
H	-1.603220	1.193129	-0.035979
H	-4.461704	4.387371	-0.061822
H	-2.630259	6.019436	-0.297548
H	-0.275045	5.243183	-0.379955
H	-0.338601	2.615165	2.259124
H	2.678612	1.530257	-0.584464
H	0.917266	1.467681	4.022964
H	3.938000	0.381179	1.194932
H	3.061109	0.337271	3.515858

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	1.932635
F2	C24	1.338312
F3	C24	1.336510
O4	C8	1.397330
O4	C14	1.396898
O5	C17	1.391875
O5	C24	1.336896
O6	C25	1.359620
O6	C21	1.367488
C7	C8	1.533615
C7	C11	1.529495
C7	C10	1.531957
C7	C9	1.524102
C8	H32	1.101228
C8	H31	1.100878
C9	C13	1.394727
C9	C12	1.390304
C10	H35	1.090216
C10	H34	1.091767
C10	H33	1.090091
C11	H38	1.089033
C11	H36	1.091055
C11	H37	1.091233
C12	H39	1.080148
C12	C15	1.386867
C13	H40	1.082671
C13	C16	1.384345
C14	C18	1.504233
C14	H42	1.099451
C14	H41	1.100962
C15	C17	1.379928
C15	H43	1.081399
C16	C17	1.382925
C16	H44	1.081645
C18	C20	1.390115
C18	C19	1.390133
C19	H45	1.083316
C19	C21	1.387156
C20	H46	1.083322
C20	C22	1.385943
C21	C23	1.386343
C22	H47	1.081868
C22	C23	1.385517
C23	H48	1.081945
C25	C26	1.389899
C25	C27	1.390971
C26	H49	1.081654
C26	C28	1.388193
C27	H50	1.081648
C27	C29	1.383773
C28	C30	1.386315
C28	H51	1.082280
C29	C30	1.389411
C29	H52	1.082176
C30	H53	1.081515

Total SCF energy

	Value	Units
Total Energy	-3928.09075393	Eh
Nuclear Repulsion	3609.03421492	Eh
Electronic Energy	-7537.12496885	Eh
One Electron Energy	-12614.48501822	Eh
Two Electron Energy	5077.36004938	Eh
Potential Energy	-7846.95196499	Eh
Kinetic Energy	3918.86121107	Eh
Virial Ratio	2.00235516
Dispersion correction	-0.034141609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-85.96119	84.37631	-1.58488
y	23.71980	-23.63799	0.08181
z	38.85889	-38.53187	0.32702
μ [Debye]			4.11856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09075393	Eh
Final Single Point Energy	-3928.12489553
Nuclear Repulsion	3609.03421492	Eh
Dispersion correction	-0.034141609	Eh

Report data

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