Halfenprox_CONF355_gas

Title:	Halfenprox_CONF355_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418941
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_CONF355_gas
Br	1.530679	-3.004439	-1.309758
F	2.407567	-4.564368	0.699365
F	2.129256	-2.501881	1.245832
O	-3.228863	0.576973	-1.153933
O	0.408469	-3.902949	1.069362
O	0.813829	4.491246	0.571823
C	-4.216445	-0.591318	0.686907
C	-3.764410	0.761648	0.128174
C	-2.993642	-1.494907	0.790851
C	-5.304884	-1.174722	-0.215189
C	-4.825622	-0.359437	2.075195
C	-2.822715	-2.617816	-0.011798
C	-1.973989	-1.190189	1.691932
C	-2.478188	1.662835	-1.623205
C	-1.683704	-3.403795	0.072884
C	-0.829345	-1.961963	1.795275
C	-0.690973	-3.064260	0.970774
C	-1.162780	1.825317	-0.901239
C	-0.732589	3.084102	-0.503675
C	-0.363733	0.716640	-0.640204
C	0.480624	3.235897	0.151592
C	0.844242	0.876633	0.019435
C	1.275924	2.131051	0.422913
C	1.590681	-3.531265	0.574004
C	2.075724	4.967081	0.375009
C	2.838569	4.638860	-0.739662
C	2.564871	5.857585	1.321604
C	4.094749	5.205432	-0.893656
C	3.818804	6.421125	1.149772
C	4.592503	6.096394	0.045176
H	-4.624252	1.449489	0.092985
H	-3.026162	1.208968	0.807839
H	-5.657396	-2.137542	0.158647
H	-6.163382	-0.501583	-0.237227
H	-4.973209	-1.306414	-1.243849
H	-5.709370	0.277335	2.004786
H	-4.133405	0.122788	2.765777
H	-5.132589	-1.304320	2.523903
H	-3.580662	-2.898455	-0.728493
H	-2.053441	-0.320552	2.331060
H	-2.296507	1.468068	-2.683209
H	-3.048909	2.601457	-1.566479
H	-1.568666	-4.275570	-0.557237
H	-0.065055	-1.702604	2.514449
H	-1.343521	3.959747	-0.690412
H	-0.688041	-0.272408	-0.937210
H	1.456483	0.010479	0.231423
H	2.216803	2.245761	0.945700
H	2.458934	3.951797	-1.484598
H	1.958009	6.105512	2.182513
H	4.685584	4.948960	-1.763168
H	4.194300	7.114827	1.890444
H	5.572480	6.535165	-0.083889

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	1.956963
F2	C24	1.322997
F3	C24	1.342031
O4	C14	1.401009
O4	C8	1.401682
O5	C24	1.334599
O5	C17	1.386323
O6	C21	1.365108
O6	C25	1.362914
C7	C11	1.533691
C7	C9	1.523983
C7	C10	1.529326
C7	C8	1.532004
C8	H31	1.101677
C8	H32	1.098658
C9	C13	1.394451
C9	C12	1.390822
C10	H34	1.091156
C10	H35	1.088803
C10	H33	1.091348
C11	H36	1.091534
C11	H37	1.090233
C11	H38	1.090125
C12	C15	1.386463
C12	H39	1.080229
C13	C16	1.384386
C13	H40	1.082158
C14	H41	1.092955
C14	H42	1.099978
C14	C18	1.509282
C15	H43	1.081794
C15	C17	1.380944
C16	C17	1.383477
C16	H44	1.081026
C18	C19	1.388402
C18	C20	1.391323
C19	C21	1.387192
C19	H45	1.083911
C20	C22	1.385614
C20	H46	1.082407
C21	C23	1.388093
C22	C23	1.386618
C22	H47	1.081666
C23	H48	1.082459
C25	C27	1.388634
C25	C26	1.390019
C26	C28	1.386617
C26	H49	1.082177
C27	C29	1.385443
C27	H50	1.082088
C28	C30	1.386715
C28	H51	1.082088
C29	H52	1.082042
C29	C30	1.387153
C30	H53	1.081449

Total SCF energy

	Value	Units
Total Energy	-3928.09308880	Eh
Nuclear Repulsion	3473.00090895	Eh
Electronic Energy	-7401.09399775	Eh
One Electron Energy	-12341.96547032	Eh
Two Electron Energy	4940.87147256	Eh
Potential Energy	-7846.93639033	Eh
Kinetic Energy	3918.84330153	Eh
Virial Ratio	2.00236034
Dispersion correction	-0.030868708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.64498	47.82111	-0.82387
y	59.85187	-59.32073	0.53113
z	15.83301	-15.78127	0.05174
μ [Debye]			2.49503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0930888	Eh
Final Single Point Energy	-3928.12395751
Nuclear Repulsion	3473.00090895	Eh
Dispersion correction	-0.030868708	Eh

Report data

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